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Theoretical Chemistry

General data

Course ID: 1600-DUER2T
Erasmus code / ISCED: (unknown) / (0531) Chemistry The ISCED (International Standard Classification of Education) code has been designed by UNESCO.
Course title: Theoretical Chemistry
Name in Polish: Theoretical Chemistry
Organizational unit: Faculty of Chemistry
Course groups:
ECTS credit allocation (and other scores): 0 OR 8.00 OR 7.00 (depends on study program) Basic information on ECTS credits allocation principles:
  • the annual hourly workload of the student’s work required to achieve the expected learning outcomes for a given stage is 1500-1800h, corresponding to 60 ECTS;
  • the student’s weekly hourly workload is 45 h;
  • 1 ECTS point corresponds to 25-30 hours of student work needed to achieve the assumed learning outcomes;
  • weekly student workload necessary to achieve the assumed learning outcomes allows to obtain 1.5 ECTS;
  • work required to pass the course, which has been assigned 3 ECTS, constitutes 10% of the semester student load.

view allocation of credits
Language: English
Prerequisits:

Student has:

- knowledge of the foundations of theoretical chemistry and physics at the basic level of classical mechanics and electrodynamics

- knowledge of basic mathematics, and from selected branches of higher mathematics: of the calculus of variations, the operational calculus and selected topics from the theory of partial differential equations

- basic knowledge of general chemistry, inorganic and organic chemistry – properties of elements, structures of chemical compounds and their basic chemical reactions

- basic skills in using computers and the use of standard computer programs for word processing and spreadsheets


Short description:

The primary objective is to provide students with knowledge of different theoretical methods that can be used to study some properties of chemical systems and processes occurring in them, as well as education the ability to apply these methods in practice. The lecture presents the basic assumptions and the mathematical scheme of several theoretical models - molecular mechanics, quantum mechanics and simulation methods, as well as the possibilities and limitations in their application to solve chemical problems. At the seminar and laboratory, which are complementary to the lectures, students have the opportunity to learn the practical application of the methods discussed in the lecture, and to deal with specific tasks in the field of computational molecular modeling.

Learning outcomes:

Student:

E1. operates an extended knowledge of mathematics that allows to solve the basic problems of quantum mechanics and chemistry (CT2_W01)

E2. describes concepts and methods of quantum chemistry and their application (CT2_W02)

E3. characterizes basis of molecular mechanics and simulation methods (CT2_W03)

E4. describes the fundamental issues of numerical methods used in the theoretical chemistry computational programs (CT2_W04)

E5. handles typical computational packages in the field of quantum chemistry and molecular modeling (CT2_U01)

E6. using the basic concepts of quantum chemistry determines the nature of chemical bonds and the stability of the molecules (CT2_U02)

E7. selects among the theoretical chemistry methods these which allow to explore a specific property of a chemical system (CT2_U03)

E8. plans and conducts research in the field of theoretical chemistry (CT2_U04)

E9. analyzes, critically evaluates, interprets and presents the results of theoretical research in the form of a written report (CT2_U05)

E10. applies his knowledge in the field of theoretical chemistry to other fields of chemistry (CT2_U06)

E11. works independently with a sense of responsibility for the interpretation of results (theoretical calculations) (CT2_K01)

Realized directional effects of education:

a) degree in Chemistry: 16C-2A_W01, 16C-2A_W02, 16C-2A_W03, 16C-2A_W04, 16C-2A_W05, 16C-2A_W09, 16C-2A _U01, 16C-2A _U02, 16C-2A _U03, 16C-2A _U05, 16C-2A _K03, 16C-2A _K05

b) degree in Cosmetic chemistry: 16K-2A_W01, 16K-2A_W02, 16K-2A_W03, 16K-2A_W04, 16K-2A_W05, 16K-2A _U01, 16K-2A _U02, 16K-2A _U03, 16K-2A _U05, 16K-2A _K03, 16K-2A _K05

C) degree in Analytical chemistry: 16A-2A_W01, 16A-2A_W02, 16A-2A_W03, 16A-2A_W04, 16A-2A_W07, 16A-2A _U01, 16A-2A _U02, 16A-2A _U03, 16A-2A _U04, 16A-2A _K03

Classes in period "Summer Semester 2024/2025" (future)

Time span: 2025-02-17 - 2025-09-30
Selected timetable range:
Navigate to timetable
Type of class:
Discussion class, 14 hours more information
Examination more information
Laboratory, 42 hours more information
Lecture, 28 hours more information
Coordinators: Anna Ignaczak
Group instructors: (unknown)
Students list: (inaccessible to you)
Examination: (in Polish) Ocena zgodna z regulaminem studiów
(in Polish) Czy IRK BWZ?:

(in Polish) T

Teaching Method:

Expository methods:

- conventional-problematic lecture with elements of the text programmed (in the form of a slide presentation using computer animation)

- conversational lecture (on selected seminars and laboratories).

Inquiry methods:

- discussion with students

- classical problems and exchange ideas

- practical exercises in theoretical chemistry

- demonstration and measurement - demonstration of one of the available computer programs of theoretical chemistry, research tasks carried out according to the instructions imposed

- laboratory method-independent planning how to deal with the tasks of research and its implementation


Method and Criteria of Assessment:

Completion of the seminar: obligatory attendance and a positive evaluation of one written test involving solution of computational tasks in the field of theoretical chemistry (E1, E8).

Completion of the laboratory: obligatory attendance and a positive evaluation of two written colloquia (the grade of the laboratory is the average of the two grades), which involve to conduct studies of designated problems using an available computer program of theoretical chemistry, and to describe the results of this research, analyze and interpret them, compare them with available data and to present conclusions in a written report (E4-E11).

Completion of the course also includes a written exam, which tests students' knowledge in the scope of theoretical chemistry (E1-E3) and their ability to solve some problems with the use of chemical theoretical methods (E4, E8, E9).

Necessary condition for the exam is to get credits for seminar and lab.

The exam consists of two parts: I - basic and II - complementary. For each task the student may receive a pre-defined maximum number of points. To be tested from Part II, the student must obtain at least 65% of the maximum number of points in Part I. For a passing mark in the exam, the student must obtain at least 56% of the maximum number of points from the two parts together.

Final evaluation of the course consists of the mark of the exam (60%), the mark of the seminar (20%) and the mark of the laboratory (20%).


Course Content:

Lecture, seminar:

Fundamentals of molecular mechanics:

The concept of force field, the potential energy models used for description of the intra- and intermolecular interactions.

Simulation methods and their applications:

Molecular Dynamics, Monte Carlo, Langevin Dynamics, simulations in vacuum and in solution - periodic boundary conditions, truncation of non-binding, weak potentials.

Quantum mechanics:

Wave-particle duality, Heisenberg uncertainty principle.

The postulates of quantum mechanics: the concept of wave functions, operators, construction of model Hamiltonian for different systems, the time-dependent and time-independent Schrödinger equation.

A simple application of quantum mechanics: particle in the infinite potential well, tunneling effect, harmonic oscillator.

Solution to the Schrödinger equation for a hydrogen-like atom. Analysis of atomic orbitals, the radial probability density.

Approximate methods in quantum chemistry: variational method, Ritz method, perturbation theory.

Multi-electron atoms. Spin and multiplicity, atomic terms. Single-electron approximation, the Born-Oppenheimer approximation.

Hartree-Fock method, interpretation of the exchange and Coulomb operators. The correlation energy.

Application of LCAO MO method for the description of diatomic molecules - H2+ ion. Analysis of molecular orbitals in diatomic molecules homo- and heteronuclear. Multi-atomic molecules - hybridization.

Semiempirical methods of quantum chemistry. Fundamentals of density functional methods.


Laboratory:

Modeling of chemical systems using one of the available quantum chemistry programs.

Determination of geometry of simple molecules using methods of theoretical chemistry.

Study on dependence of the potential energy on the structural properties of chemical systems.

Study on the effect of different theoretical methods on the results of calculations.

Study of atomic and molecular orbitals.

Determination of the energy of reactions and spectroscopic properties of molecules.

Theoretical studies of properties of multimolecular systems.



Bibliography:

Lucjan Piela “Ideas of quantum chemistry”

D. A. McQuarrie „Quantum chemistry”

H. Eyring „Quantum chemistry”

P.W. Atkins "Molecular quantum mechanics"

D.O. Hayward "Quantum mechanics for chemists"

Classes in period "Summer Semester 2023/2024" (in progress)

Time span: 2024-02-26 - 2024-09-30
Selected timetable range:
Navigate to timetable
Type of class:
Discussion class, 14 hours more information
Examination more information
Laboratory, 42 hours more information
Lecture, 28 hours more information
Coordinators: Anna Ignaczak
Group instructors: (unknown)
Students list: (inaccessible to you)
Examination: (in Polish) Ocena zgodna z regulaminem studiów
(in Polish) Czy IRK BWZ?:

(in Polish) T

Teaching Method:

Expository methods:

- conventional-problematic lecture with elements of the text programmed (in the form of a slide presentation using computer animation)

- conversational lecture (on selected seminars and laboratories).

Inquiry methods:

- discussion with students

- classical problems and exchange ideas

- practical exercises in theoretical chemistry

- demonstration and measurement - demonstration of one of the available computer programs of theoretical chemistry, research tasks carried out according to the instructions imposed

- laboratory method-independent planning how to deal with the tasks of research and its implementation


Method and Criteria of Assessment:

Completion of the seminar: obligatory attendance and a positive evaluation of one written test involving solution of computational tasks in the field of theoretical chemistry (E1, E8).

Completion of the laboratory: obligatory attendance and a positive evaluation of two written colloquia (the grade of the laboratory is the average of the two grades), which involve to conduct studies of designated problems using an available computer program of theoretical chemistry, and to describe the results of this research, analyze and interpret them, compare them with available data and to present conclusions in a written report (E4-E11).

Completion of the course also includes a written exam, which tests students' knowledge in the scope of theoretical chemistry (E1-E3) and their ability to solve some problems with the use of chemical theoretical methods (E4, E8, E9).

Necessary condition for the exam is to get credits for seminar and lab.

The exam consists of two parts: I - basic and II - complementary. For each task the student may receive a pre-defined maximum number of points. To be tested from Part II, the student must obtain at least 65% of the maximum number of points in Part I. For a passing mark in the exam, the student must obtain at least 56% of the maximum number of points from the two parts together.

Final evaluation of the course consists of the mark of the exam (60%), the mark of the seminar (20%) and the mark of the laboratory (20%).


Course Content:

Lecture, seminar:

Fundamentals of molecular mechanics:

The concept of force field, the potential energy models used for description of the intra- and intermolecular interactions.

Simulation methods and their applications:

Molecular Dynamics, Monte Carlo, Langevin Dynamics, simulations in vacuum and in solution - periodic boundary conditions, truncation of non-binding, weak potentials.

Quantum mechanics:

Wave-particle duality, Heisenberg uncertainty principle.

The postulates of quantum mechanics: the concept of wave functions, operators, construction of model Hamiltonian for different systems, the time-dependent and time-independent Schrödinger equation.

A simple application of quantum mechanics: particle in the infinite potential well, tunneling effect, harmonic oscillator.

Solution to the Schrödinger equation for a hydrogen-like atom. Analysis of atomic orbitals, the radial probability density.

Approximate methods in quantum chemistry: variational method, Ritz method, perturbation theory.

Multi-electron atoms. Spin and multiplicity, atomic terms. Single-electron approximation, the Born-Oppenheimer approximation.

Hartree-Fock method, interpretation of the exchange and Coulomb operators. The correlation energy.

Application of LCAO MO method for the description of diatomic molecules - H2+ ion. Analysis of molecular orbitals in diatomic molecules homo- and heteronuclear. Multi-atomic molecules - hybridization.

Semiempirical methods of quantum chemistry. Fundamentals of density functional methods.


Laboratory:

Modeling of chemical systems using one of the available quantum chemistry programs.

Determination of geometry of simple molecules using methods of theoretical chemistry.

Study on dependence of the potential energy on the structural properties of chemical systems.

Study on the effect of different theoretical methods on the results of calculations.

Study of atomic and molecular orbitals.

Determination of the energy of reactions and spectroscopic properties of molecules.

Theoretical studies of properties of multimolecular systems.



Bibliography:

Lucjan Piela “Ideas of quantum chemistry”

D. A. McQuarrie „Quantum chemistry”

H. Eyring „Quantum chemistry”

P.W. Atkins "Molecular quantum mechanics"

D.O. Hayward "Quantum mechanics for chemists"

Classes in period "Summer Semester 2022/2023" (past)

Time span: 2023-02-20 - 2023-09-30
Selected timetable range:
Navigate to timetable
Type of class:
Discussion class, 14 hours more information
Examination more information
Laboratory, 42 hours more information
Lecture, 28 hours more information
Coordinators: Anna Ignaczak
Group instructors: (unknown)
Students list: (inaccessible to you)
Examination: (in Polish) Ocena zgodna z regulaminem studiów
(in Polish) Czy IRK BWZ?:

(in Polish) T

Teaching Method:

Expository methods:

- conventional-problematic lecture with elements of the text programmed (in the form of a slide presentation using computer animation)

- conversational lecture (on selected seminars and laboratories).

Inquiry methods:

- discussion with students

- classical problems and exchange ideas

- practical exercises in theoretical chemistry

- demonstration and measurement - demonstration of one of the available computer programs of theoretical chemistry, research tasks carried out according to the instructions imposed

- laboratory method-independent planning how to deal with the tasks of research and its implementation


Method and Criteria of Assessment:

Completion of the seminar: obligatory attendance and a positive evaluation of one written test involving solution of computational tasks in the field of theoretical chemistry (E1, E8).

Completion of the laboratory: obligatory attendance and a positive evaluation of two written colloquia (the grade of the laboratory is the average of the two grades), which involve to conduct studies of designated problems using an available computer program of theoretical chemistry, and to describe the results of this research, analyze and interpret them, compare them with available data and to present conclusions in a written report (E4-E11).

Completion of the course also includes a written exam, which tests students' knowledge in the scope of theoretical chemistry (E1-E3) and their ability to solve some problems with the use of chemical theoretical methods (E4, E8, E9).

Necessary condition for the exam is to get credits for seminar and lab.

The exam consists of two parts: I - basic and II - complementary. For each task the student may receive a pre-defined maximum number of points. To be tested from Part II, the student must obtain at least 65% of the maximum number of points in Part I. For a passing mark in the exam, the student must obtain at least 56% of the maximum number of points from the two parts together.

Final evaluation of the course consists of the mark of the exam (60%), the mark of the seminar (20%) and the mark of the laboratory (20%).


Course Content:

Lecture, seminar:

Fundamentals of molecular mechanics:

The concept of force field, the potential energy models used for description of the intra- and intermolecular interactions.

Simulation methods and their applications:

Molecular Dynamics, Monte Carlo, Langevin Dynamics, simulations in vacuum and in solution - periodic boundary conditions, truncation of non-binding, weak potentials.

Quantum mechanics:

Wave-particle duality, Heisenberg uncertainty principle.

The postulates of quantum mechanics: the concept of wave functions, operators, construction of model Hamiltonian for different systems, the time-dependent and time-independent Schrödinger equation.

A simple application of quantum mechanics: particle in the infinite potential well, tunneling effect, harmonic oscillator.

Solution to the Schrödinger equation for a hydrogen-like atom. Analysis of atomic orbitals, the radial probability density.

Approximate methods in quantum chemistry: variational method, Ritz method, perturbation theory.

Multi-electron atoms. Spin and multiplicity, atomic terms. Single-electron approximation, the Born-Oppenheimer approximation.

Hartree-Fock method, interpretation of the exchange and Coulomb operators. The correlation energy.

Application of LCAO MO method for the description of diatomic molecules - H2+ ion. Analysis of molecular orbitals in diatomic molecules homo- and heteronuclear. Multi-atomic molecules - hybridization.

Semiempirical methods of quantum chemistry. Fundamentals of density functional methods.


Laboratory:

Modeling of chemical systems using one of the available quantum chemistry programs.

Determination of geometry of simple molecules using methods of theoretical chemistry.

Study on dependence of the potential energy on the structural properties of chemical systems.

Study on the effect of different theoretical methods on the results of calculations.

Study of atomic and molecular orbitals.

Determination of the energy of reactions and spectroscopic properties of molecules.

Theoretical studies of properties of multimolecular systems.



Bibliography:

Lucjan Piela “Ideas of quantum chemistry”

D. A. McQuarrie „Quantum chemistry”

H. Eyring „Quantum chemistry”

P.W. Atkins "Molecular quantum mechanics"

D.O. Hayward "Quantum mechanics for chemists"

Classes in period "Summer Semester 2021/2022" (past)

Time span: 2022-02-21 - 2022-09-30
Selected timetable range:
Navigate to timetable
Type of class:
Discussion class, 14 hours more information
Examination more information
Laboratory, 42 hours more information
Lecture, 28 hours more information
Coordinators: Anna Ignaczak
Group instructors: Anna Ignaczak
Students list: (inaccessible to you)
Examination: (in Polish) Ocena zgodna z regulaminem studiów
(in Polish) Czy IRK BWZ?:

(in Polish) T

Teaching Method:

Expository methods:

- conventional-problematic lecture with elements of the text programmed (in the form of a slide presentation using computer animation)

- conversational lecture (on selected seminars and laboratories).

Inquiry methods:

- discussion with students

- classical problems and exchange ideas

- practical exercises in theoretical chemistry

- demonstration and measurement - demonstration of one of the available computer programs of theoretical chemistry, research tasks carried out according to the instructions imposed

- laboratory method-independent planning how to deal with the tasks of research and its implementation


Method and Criteria of Assessment:

Completion of the seminar: obligatory attendance and a positive evaluation of one written test involving solution of computational tasks in the field of theoretical chemistry (E1, E8).

Completion of the laboratory: obligatory attendance and a positive evaluation of two written colloquia (the grade of the laboratory is the average of the two grades), which involve to conduct studies of designated problems using an available computer program of theoretical chemistry, and to describe the results of this research, analyze and interpret them, compare them with available data and to present conclusions in a written report (E4-E11).

Completion of the course also includes a written exam, which tests students' knowledge in the scope of theoretical chemistry (E1-E3) and their ability to solve some problems with the use of chemical theoretical methods (E4, E8, E9).

Necessary condition for the exam is to get credits for seminar and lab.

The exam consists of two parts: I - basic and II - complementary. For each task the student may receive a pre-defined maximum number of points. To be tested from Part II, the student must obtain at least 65% of the maximum number of points in Part I. For a passing mark in the exam, the student must obtain at least 56% of the maximum number of points from the two parts together.

Final evaluation of the course consists of the mark of the exam (60%), the mark of the seminar (20%) and the mark of the laboratory (20%).


Course Content:

Lecture, seminar:

Fundamentals of molecular mechanics:

The concept of force field, the potential energy models used for description of the intra- and intermolecular interactions.

Simulation methods and their applications:

Molecular Dynamics, Monte Carlo, Langevin Dynamics, simulations in vacuum and in solution - periodic boundary conditions, truncation of non-binding, weak potentials.

Quantum mechanics:

Wave-particle duality, Heisenberg uncertainty principle.

The postulates of quantum mechanics: the concept of wave functions, operators, construction of model Hamiltonian for different systems, the time-dependent and time-independent Schrödinger equation.

A simple application of quantum mechanics: particle in the infinite potential well, tunneling effect, harmonic oscillator.

Solution to the Schrödinger equation for a hydrogen-like atom. Analysis of atomic orbitals, the radial probability density.

Approximate methods in quantum chemistry: variational method, Ritz method, perturbation theory.

Multi-electron atoms. Spin and multiplicity, atomic terms. Single-electron approximation, the Born-Oppenheimer approximation.

Hartree-Fock method, interpretation of the exchange and Coulomb operators. The correlation energy.

Application of LCAO MO method for the description of diatomic molecules - H2+ ion. Analysis of molecular orbitals in diatomic molecules homo- and heteronuclear. Multi-atomic molecules - hybridization.

Semiempirical methods of quantum chemistry. Fundamentals of density functional methods.


Laboratory:

Modeling of chemical systems using one of the available quantum chemistry programs.

Determination of geometry of simple molecules using methods of theoretical chemistry.

Study on dependence of the potential energy on the structural properties of chemical systems.

Study on the effect of different theoretical methods on the results of calculations.

Study of atomic and molecular orbitals.

Determination of the energy of reactions and spectroscopic properties of molecules.

Theoretical studies of properties of multimolecular systems.



Bibliography:

Lucjan Piela “Ideas of quantum chemistry”

D. A. McQuarrie „Quantum chemistry”

H. Eyring „Quantum chemistry”

P.W. Atkins "Molecular quantum mechanics"

D.O. Hayward "Quantum mechanics for chemists"

Classes in period "Summer Semester 2020/2021" (past)

Time span: 2021-03-08 - 2021-09-30
Selected timetable range:
Navigate to timetable
Type of class:
Discussion class, 14 hours more information
Examination more information
Laboratory, 42 hours more information
Lecture, 28 hours more information
Coordinators: Anna Ignaczak
Group instructors: (unknown)
Students list: (inaccessible to you)
Examination: Course - (in Polish) Ocena zgodna z regulaminem studiów
Discussion class - (in Polish) Ocena zgodna z regulaminem studiów
Examination - (in Polish) Ocena zgodna z regulaminem studiów
Laboratory - (in Polish) Ocena zgodna z regulaminem studiów
Lecture - (in Polish) Zaliczenie lub ocena
(in Polish) Czy IRK BWZ?:

(in Polish) T

Teaching Method:

Expository methods:

- conventional-problematic lecture with elements of the text programmed (in the form of a slide presentation using computer animation)

- conversational lecture (on selected seminars and laboratories).

Inquiry methods:

- discussion with students

- classical problems and exchange ideas

- practical exercises in theoretical chemistry

- demonstration and measurement - demonstration of one of the available computer programs of theoretical chemistry, research tasks carried out according to the instructions imposed

- laboratory method-independent planning how to deal with the tasks of research and its implementation


Method and Criteria of Assessment:

Completion of the seminar: obligatory attendance and a positive evaluation of one written test involving solution of computational tasks in the field of theoretical chemistry (E1, E8).

Completion of the laboratory: obligatory attendance and a positive evaluation of two written colloquia (the grade of the laboratory is the average of the two grades), which involve to conduct studies of designated problems using an available computer program of theoretical chemistry, and to describe the results of this research, analyze and interpret them, compare them with available data and to present conclusions in a written report (E4-E11).

Completion of the course also includes a written exam, which tests students' knowledge in the scope of theoretical chemistry (E1-E3) and their ability to solve some problems with the use of chemical theoretical methods (E4, E8, E9).

Necessary condition for the exam is to get credits for seminar and lab.

The exam consists of two parts: I - basic and II - complementary. For each task the student may receive a pre-defined maximum number of points. To be tested from Part II, the student must obtain at least 65% of the maximum number of points in Part I. For a passing mark in the exam, the student must obtain at least 56% of the maximum number of points from the two parts together.

The final grade for the course consists of the mark of the exam (60%), the mark of the seminar (20%) and the mark of the laboratory (20%).


Course Content:

Lecture, seminar:

Fundamentals of molecular mechanics:

The concept of force field, the potential energy models used for description of the intra- and intermolecular interactions.

Simulation methods and their applications:

Molecular Dynamics, Monte Carlo, Langevin Dynamics, simulations in vacuum and in solution - periodic boundary conditions, truncation of non-binding, weak potentials.

Quantum mechanics:

Wave-particle duality, Heisenberg uncertainty principle.

The postulates of quantum mechanics: the concept of wave functions, operators, construction of model Hamiltonian for different systems, the time-dependent and time-independent Schrödinger equation.

A simple application of quantum mechanics: particle in the infinite potential well, tunneling effect, harmonic oscillator.

Solution to the Schrödinger equation for a hydrogen-like atom. Analysis of atomic orbitals, the radial probability density.

Approximate methods in quantum chemistry: variational method, Ritz method, perturbation theory.

Multi-electron atoms. Spin and multiplicity, atomic terms. Single-electron approximation, the Born-Oppenheimer approximation.

Hartree-Fock method, interpretation of the exchange and Coulomb operators. The correlation energy.

Application of LCAO MO method for the description of diatomic molecules - H2+ ion. Analysis of molecular orbitals in diatomic molecules homo- and heteronuclear. Multi-atomic molecules - hybridization.

Semiempirical methods of quantum chemistry. Fundamentals of density functional methods.


Laboratory:

Modeling of chemical systems using one of the available quantum chemistry programs.

Determination of geometry of simple molecules using methods of theoretical chemistry.

Study on dependence of the potential energy on the structural properties of chemical systems.

Study on the effect of different theoretical methods on the results of calculations.

Study of atomic and molecular orbitals.

Determination of the energy of reactions and spectroscopic properties of molecules.

Theoretical studies of properties of multimolecular systems.



Bibliography:

Lucjan Piela “Ideas of quantum chemistry”

D. A. McQuarrie „Quantum chemistry”

H. Eyring „Quantum chemistry”

P.W. Atkins "Molecular quantum mechanics"

D.O. Hayward "Quantum mechanics for chemists"

Classes in period "Summer Semester 2019/2020" (past)

Time span: 2020-02-24 - 2020-09-30
Selected timetable range:
Navigate to timetable
Type of class:
Discussion class, 14 hours more information
Examination more information
Laboratory, 42 hours more information
Lecture, 28 hours more information
Coordinators: Anna Ignaczak
Group instructors: Anna Ignaczak
Students list: (inaccessible to you)
Examination: Course - (in Polish) Ocena zgodna z regulaminem studiów
Discussion class - (in Polish) Ocena zgodna z regulaminem studiów
Examination - (in Polish) Ocena zgodna z regulaminem studiów
Laboratory - (in Polish) Ocena zgodna z regulaminem studiów
Lecture - (in Polish) Zaliczenie lub ocena
(in Polish) Czy IRK BWZ?:

(in Polish) T

Teaching Method:

Expository methods:

- conventional-problematic lecture with elements of the text programmed (in the form of a slide presentation using computer animation)

- conversational lecture (on selected seminars and laboratories).

Inquiry methods:

- discussion with students

- classical problems and exchange ideas

- practical exercises in theoretical chemistry

- demonstration and measurement - demonstration of one of the available computer programs of theoretical chemistry, research tasks carried out according to the instructions imposed

- laboratory method-independent planning how to deal with the tasks of research and its implementation


Method and Criteria of Assessment:

Completion of the seminar: obligatory attendance and a positive evaluation of one written test involving solution of computational tasks in the field of theoretical chemistry (E1, E8).

Completion of the laboratory: obligatory attendance and a positive evaluation of two written colloquia (the grade of the laboratory is the average of the two grades), which involve to conduct studies of designated problems using an available computer program of theoretical chemistry, and to describe the results of this research, analyze and interpret them, compare them with available data and to present conclusions in a written report (E4-E11).

Completion of the course also includes a written exam, which tests students' knowledge in the scope of theoretical chemistry (E1-E3) and their ability to solve some problems with the use of chemical theoretical methods (E4, E8, E9).

Necessary condition for the exam is to get credits for seminar and lab.

The exam consists of two parts: I - basic and II - complementary. For each task the student may receive a pre-defined maximum number of points. To be tested from Part II, the student must obtain at least 65% of the maximum number of points in Part I. For a passing mark in the exam, the student must obtain at least 56% of the maximum number of points from the two parts together.

The final grade for the course consists of the mark of the exam (60%), the mark of the seminar (20%) and the mark of the laboratory (20%).


Course Content:

Lecture, seminar:

Fundamentals of molecular mechanics:

The concept of force field, the potential energy models used for description of the intra- and intermolecular interactions.

Simulation methods and their applications:

Molecular Dynamics, Monte Carlo, Langevin Dynamics, simulations in vacuum and in solution - periodic boundary conditions, truncation of non-binding, weak potentials.

Quantum mechanics:

Wave-particle duality, Heisenberg uncertainty principle.

The postulates of quantum mechanics: the concept of wave functions, operators, construction of model Hamiltonian for different systems, the time-dependent and time-independent Schrödinger equation.

A simple application of quantum mechanics: particle in the infinite potential well, tunneling effect, harmonic oscillator.

Solution to the Schrödinger equation for a hydrogen-like atom. Analysis of atomic orbitals, the radial probability density.

Approximate methods in quantum chemistry: variational method, Ritz method, perturbation theory.

Multi-electron atoms. Spin and multiplicity, atomic terms. Single-electron approximation, the Born-Oppenheimer approximation.

Hartree-Fock method, interpretation of the exchange and Coulomb operators. The correlation energy.

Application of LCAO MO method for the description of diatomic molecules - H2+ ion. Analysis of molecular orbitals in diatomic molecules homo- and heteronuclear. Multi-atomic molecules - hybridization.

Semiempirical methods of quantum chemistry. Fundamentals of density functional methods.


Laboratory:

Modeling of chemical systems using one of the available quantum chemistry programs.

Determination of geometry of simple molecules using methods of theoretical chemistry.

Study on dependence of the potential energy on the structural properties of chemical systems.

Study on the effect of different theoretical methods on the results of calculations.

Study of atomic and molecular orbitals.

Determination of the energy of reactions and spectroscopic properties of molecules.

Theoretical studies of properties of multimolecular systems.



Bibliography:

Lucjan Piela “Ideas of quantum chemistry”

D. A. McQuarrie „Quantum chemistry”

H. Eyring „Quantum chemistry”

P.W. Atkins "Molecular quantum mechanics"

D.O. Hayward "Quantum mechanics for chemists"

Classes in period "Summer Semester 2018/2019" (past)

Time span: 2019-02-18 - 2019-09-30
Selected timetable range:
Navigate to timetable
Type of class:
Discussion class, 14 hours more information
Examination more information
Laboratory, 42 hours more information
Lecture, 28 hours more information
Coordinators: Anna Ignaczak
Group instructors: Marta Hoelm, Anna Ignaczak
Students list: (inaccessible to you)
Examination: Course - (in Polish) Ocena zgodna z regulaminem studiów
Discussion class - (in Polish) Ocena zgodna z regulaminem studiów
Examination - (in Polish) Ocena zgodna z regulaminem studiów
Laboratory - (in Polish) Ocena zgodna z regulaminem studiów
Lecture - (in Polish) Zaliczenie lub ocena
(in Polish) Czy IRK BWZ?:

(in Polish) T

Teaching Method:

Expository methods:

- conventional-problematic lecture with elements of the text programmed (in the form of a slide presentation using computer animation)

- conversational lecture (on selected seminars and laboratories).

Inquiry methods:

- discussion with students

- classical problems and exchange ideas

- practical exercises in theoretical chemistry

- demonstration and measurement - demonstration of one of the available computer programs of theoretical chemistry, research tasks carried out according to the instructions imposed

- laboratory method-independent planning how to deal with the tasks of research and its implementation


Method and Criteria of Assessment:

Completion of the seminar: obligatory attendance and a positive evaluation of one written test involving solution of computational tasks in the field of theoretical chemistry (E1, E8).

Completion of the laboratory: obligatory attendance and a positive evaluation of two written colloquia (the grade of the laboratory is the average of the two grades), which involve to conduct studies of designated problems using an available computer program of theoretical chemistry, and to describe the results of this research, analyze and interpret them, compare them with available data and to present conclusions in a written report (E4-E11).

Completion of the course also includes a written exam, which tests students' knowledge in the scope of theoretical chemistry (E1-E3) and their ability to solve some problems with the use of chemical theoretical methods (E4, E8, E9).

Necessary condition for the exam is to get credits for seminar and lab.

The exam consists of two parts: I - basic and II - complementary. For each task the student may receive a pre-defined maximum number of points. To be tested from Part II, the student must obtain at least 65% of the maximum number of points in Part I. For a passing mark in the exam, the student must obtain at least 56% of the maximum number of points from the two parts together.

The final grade for the course consists of the mark of the exam (60%), the mark of the seminar (20%) and the mark of the laboratory (20%).


Course Content:

Lecture, seminar:

Fundamentals of molecular mechanics:

The concept of force field, the potential energy models used for description of the intra- and intermolecular interactions.

Simulation methods and their applications:

Molecular Dynamics, Monte Carlo, Langevin Dynamics, simulations in vacuum and in solution - periodic boundary conditions, truncation of non-binding, weak potentials.

Quantum mechanics:

Wave-particle duality, Heisenberg uncertainty principle.

The postulates of quantum mechanics: the concept of wave functions, operators, construction of model Hamiltonian for different systems, the time-dependent and time-independent Schrödinger equation.

A simple application of quantum mechanics: particle in the infinite potential well, tunneling effect, harmonic oscillator.

Solution to the Schrödinger equation for a hydrogen-like atom. Analysis of atomic orbitals, the radial probability density.

Approximate methods in quantum chemistry: variational method, Ritz method, perturbation theory.

Multi-electron atoms. Spin and multiplicity, atomic terms. Single-electron approximation, the Born-Oppenheimer approximation.

Hartree-Fock method, interpretation of the exchange and Coulomb operators. The correlation energy.

Application of LCAO MO method for the description of diatomic molecules - H2+ ion. Analysis of molecular orbitals in diatomic molecules homo- and heteronuclear. Multi-atomic molecules - hybridization.

Semiempirical methods of quantum chemistry. Fundamentals of density functional methods.


Laboratory:

Modeling of chemical systems using one of the available quantum chemistry programs.

Determination of geometry of simple molecules using methods of theoretical chemistry.

Study on dependence of the potential energy on the structural properties of chemical systems.

Study on the effect of different theoretical methods on the results of calculations.

Study of atomic and molecular orbitals.

Determination of the energy of reactions and spectroscopic properties of molecules.

Theoretical studies of properties of multimolecular systems.



Bibliography:

Lucjan Piela “Ideas of quantum chemistry”

D. A. McQuarrie „Quantum chemistry”

H. Eyring „Quantum chemistry”

P.W. Atkins "Molecular quantum mechanics"

D.O. Hayward "Quantum mechanics for chemists"

Classes in period "Summer Semester 2017/2018" (past)

Time span: 2018-02-19 - 2018-09-30
Selected timetable range:
Navigate to timetable
Type of class:
Discussion class, 14 hours more information
Examination more information
Laboratory, 42 hours more information
Lecture, 28 hours more information
Coordinators: Anna Ignaczak
Group instructors: Anna Ignaczak
Students list: (inaccessible to you)
Examination: Course - (in Polish) Ocena zgodna z regulaminem studiów
Discussion class - (in Polish) Ocena zgodna z regulaminem studiów
Examination - (in Polish) Ocena zgodna z regulaminem studiów
Laboratory - (in Polish) Ocena zgodna z regulaminem studiów
Lecture - (in Polish) Zaliczenie lub ocena
(in Polish) Czy IRK BWZ?:

(in Polish) T

Teaching Method:

Expository methods:

- conventional-problematic lecture with elements of the text programmed (in the form of a slide presentation using computer animation)

- conversational lecture (on selected seminars and laboratories).

Inquiry methods:

- discussion with students

- classical problems and exchange ideas

- practical exercises in theoretical chemistry

- demonstration and measurement - demonstration of one of the available computer programs of theoretical chemistry, research tasks carried out according to the instructions imposed

- laboratory method-independent planning how to deal with the tasks of research and its implementation


Method and Criteria of Assessment:

Completion of the seminar: obligatory attendance and a positive evaluation of one written test involving solution of computational tasks in the field of theoretical chemistry (E1, E8).

Completion of the laboratory: obligatory attendance and a positive evaluation of two written colloquia (the grade of the laboratory is the average of the two grades), which involve to conduct studies of designated problems using an available computer program of theoretical chemistry, and to describe the results of this research, analyze and interpret them, compare them with available data and to present conclusions in a written report (E4-E11).

Completion of the course also includes a written exam, which tests students' knowledge in the scope of theoretical chemistry (E1-E3) and their ability to solve some problems with the use of chemical theoretical methods (E4, E8, E9).

Necessary condition for the exam is to get credits for seminar and lab.

The exam consists of two parts: I - basic and II - complementary. For each task the student may receive a pre-defined maximum number of points. To be tested from Part II, the student must obtain at least 65% of the maximum number of points in Part I. For a passing mark in the exam, the student must obtain at least 56% of the maximum number of points from the two parts together.

Final evaluation of the course consists of the mark of the exam (60%), the mark of the seminar (20%) and the mark of the laboratory (20%).


Course Content:

Lecture, seminar:

Fundamentals of molecular mechanics:

The concept of force field, the potential energy models used for description of the intra- and intermolecular interactions.

Simulation methods and their applications:

Molecular Dynamics, Monte Carlo, Langevin Dynamics, simulations in vacuum and in solution - periodic boundary conditions, truncation of non-binding, weak potentials.

Quantum mechanics:

Wave-particle duality, Heisenberg uncertainty principle.

The postulates of quantum mechanics: the concept of wave functions, operators, construction of model Hamiltonian for different systems, the time-dependent and time-independent Schrödinger equation.

A simple application of quantum mechanics: particle in the infinite potential well, tunneling effect, harmonic oscillator.

Solution to the Schrödinger equation for a hydrogen-like atom. Analysis of atomic orbitals, the radial probability density.

Approximate methods in quantum chemistry: variational method, Ritz method, perturbation theory.

Multi-electron atoms. Spin and multiplicity, atomic terms. Single-electron approximation, the Born-Oppenheimer approximation.

Hartree-Fock method, interpretation of the exchange and Coulomb operators. The correlation energy.

Application of LCAO MO method for the description of diatomic molecules - H2+ ion. Analysis of molecular orbitals in diatomic molecules homo- and heteronuclear. Multi-atomic molecules - hybridization.

Semiempirical methods of quantum chemistry. Fundamentals of density functional methods.


Laboratory:

Modeling of chemical systems using one of the available quantum chemistry programs.

Determination of geometry of simple molecules using methods of theoretical chemistry.

Study on dependence of the potential energy on the structural properties of chemical systems.

Study on the effect of different theoretical methods on the results of calculations.

Study of atomic and molecular orbitals.

Determination of the energy of reactions and spectroscopic properties of molecules.

Theoretical studies of properties of multimolecular systems.



Bibliography:

Lucjan Piela “Ideas of quantum chemistry”

D. A. McQuarrie „Quantum chemistry”

H. Eyring „Quantum chemistry”

P.W. Atkins "Molecular quantum mechanics"

D.O. Hayward "Quantum mechanics for chemists"

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