Information for foreign students


UNIWERSITY OF WARSAW

1 Pasteura Str., 02-093 Warsaw, Poland, phone: +48 (0)22 822 02 11

62


Subject

Theoretical Chemistry B


No / course unit code


Semester

1M

Type of course

Computer Laboratory


Teaching hours
 per semester    per week

30      2

ECTS credits

3


Lecturer:

Dr. hab. Tatiana Korona
Room: 536     Phone extn.: 207     email: tatiana.korona@chem.uw.edu.pl

Teaching Division:

Theoretical Chemistry and Crystallography

Educational and
professional goals:

After completing this course a student should be able to use standard quantum chemistry codes and to understand the possibilities of its utilization for solving selected chemical and physicochemical problems.

Course description:

Computer exercises: a comparison of the accuracy and the effectiveness of various methods of quantum chemistry (HF, MP2, CCSD(T), DFT) - with a particular emphasis on the importance of the electron correlation - applied to atomization energies, ionization potentials, electron attachment energies, equilibrium geometries, electron densities (and multipole moments), and dissociation energies of molecules; the calculation of intermolecular interaction energies; the investigation of reaction paths – a connection with the kinetics within transition state theory; the prediction of spectral characteristics of the molecules.

Required background:


Recommended courses (on the Bachelor level): The foundations of quantum chemistry, Statistical thermodynamics, Group theory in chemistry.

Form of assessment:


xx

Remarks:

-