Theoretical Chemistry II course

Lecturers: prof. Adam Liwo, dr hab. Artur Giełdoń

Program Content:
Description of molecule geometry. Cartesian and internal coordinates. Description of potential energy hypersurface. Minima, maxima, first-order saddle points and their physical meaning. HIgher saddle points. Empirical force fields and their applications. Methods of local energy minimization. Normal vibrations of the molecules. Molecular dynamics. Equations of motion and methods of their numerical solving. The Monte Carlo method. Statistical mechanics: Elements of probability, distributions of random variables, averages and fluctuations. Density of states. Statistical groups: micro-canonical, canonical, grand canonical, isothermal-isobaric. Boltzmann distribution. The principle of equipartition of energy. Functions of the division of statistical units and their derivatives and their relationship to thermodynamic quantities. Molecular interpretation of energy, entropy, thermodynamic potentials and chemical potentials and its relationship to phenomenological interpretation. Entropy and information theory. Bose-Einstein and Fermi-Dirac statistics. Functions of the division of non-interacting particle systems and of two- and multi-atomic molecules. Calculation of thermodynamic corrections to thermodynamic functions of gas phase chemicals in approximate harmonic. Calculation of the equilibrium constants of chemical reactions in the gas phase based on the first principles. Calculation of the partition function of imperfect gases.

Literature:
A. Literature required for the final passing of classes (examination pass):
   A.1. used during classes: N. A. Smirnowa, Elementy termodynamiki statystycznej w chemii fizycznej, PWN,
   A.2. studied independently by the student: K. Gumiński; P. Petelenz, Elementy chemii teoretycznej, PWN; H. Buchowski, Elementy termodynamiki statystycznej, PWN
B. Supplementary literature
A.R. Leach: Molecular Modeling: Principles and Applications, Pearson Education EMA, 2001.
K.Gumiński, Termodynamika, PWN, Warszawa 1972.
R.P. Feynman, Wykłady z mechaniki statystycznej, PWN, Warszawa 1980.
K. Huang, Mechanika statystyczna, PWN, Warszawa 1987.
F. Reif, Fizyka statystyczna, PWN, Warszawa 1971.
D. McQuarrie, Statistical Mechanics, University Science Books, 2000.

Lectures can also be found on the Professor A. Liwo's homepage.

Updatet versions of the script for theoretical chemistry can be found here and here.

Lectures and other materials: