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Molecular modelling

Program: 
Chemistry
ECTS: 
11
Lecturer: 
Prof. Zdzisław Latajka
Type: 
Compulsory
Level: 
Medium
Lecture
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Laboratory
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Seminar
Number of hours: 
1h X 15 weeks = 15 hours (1 semester)
Objective: 

Knowledge of advanced quantum chemical methods, ability of application to modelling of chemical processes.

Assessment: 

Ways of learning credits for the completion of a course/particular component, methods of assessing academic progress:
Lecture: Exam – written (possible oral correction of better note).
Computer laboratory: Permanent evaluation, final research project.
Seminar: Permanent evaluation - written works in the form of simple problems as well as presentations. For students with weak achievements also a final test the end of semester.

Contents: 

Lecture: Methods of molecular mechanics. Theoretical background of quantum chemical methods: Hartree-Fock method, semiempirical methods, SCF ab initio methods, basis functions, electron correlation methods, density functional methods. Molecular modelling of structure and properties in the gas phase and in solution (supermolecular model and continuum solvent model). Theory of intermolecular interactions. Hydrogen bond - interpretation in base of perturbation theory and supermolecular approach. Application of quantum chemical methods in molecular spectroscopy. Modelling of structure and properties of periodic systems: plane wave, Bloch functions, periodic Hartree-Fock method, and calculations of band structure and density of states.
Laboratory: Work in computer laboratory - application of computer programs for modelling of molecular properties using methods presented during the course.