Theoretical Chemistry A 1200-2EN-TCALE1M

The objective of this course is:
a) systematic presentation of knowledge necessary for informed application of theoretical methods in chemistry
b) making the student acquainted with basic theoretical
methods of describing the electronic structure of molecules
c) making the student acquainted with basic ideas of statistical thermodynamics and its applications in chemistry

During the lecture the following topics wil be presented:

Theory of electronic structure based on the concept of the wave function: SCF, CI, MP, and CC methods.
Denisty functional theory, LDA, GGA, and TD-DFT methods. Methods applicable to large molecules: loal methods, semi-empirical methods, QM/MM methods.
Theory of the nuclear motion in molecules.
Theory of molecular properties and intermolecular interactions.
Introduction to the band thery of solids.
Introduction to statistical thermodynamics and its application to chemical equilibria theory of rate constants of chemical reactions.
Classical statistical thermodynamisc and its application to nonideal gases and liquids: cluster expansion, Monte Carlo method and the method of molecular dynamics.

Lecture = 30 hours.
Individual preparation for each lecture (1.5 h weekly) = 22 hours.
Preparation for the exam = 28 hours.
Together = approximately 80 hours.