Quantum Chemistry

Course guarantor:

Lecturer:

Tutor:

Supervisor:

Department of Physics

Synopsis:

Introduction to quantum chemistry. Students will acquire theoretical and practical skills to solve basic problems of theoretical quantum chemistry with focus on electronic structure.

Requirements:

Syllabus of lectures:

1) mathematical tools of quantum mechanics

2) basics of quantum mechanics

3) variational method, adiabatic and Born-Oppenheimer approximation

4) stationary perturbation theory, Hellmann-Feynman theorem, potential energy hyperplane

5) model of independent particles, SCF method, electronic structure of atoms

6) Slater-Condon rules, Hartree-Fock-Roothaans equations

7) spin eigenfunctions, atomic orbitals basis, correlation energy

8) configuration interaction, MCSF method

9) Moeller-Plesset perturbation theory, coupled clusters, multireference methods

10) density functional theory, pseudopotentials, relativistic effects

11) spectroscopy of atoms, time-dependent perturbation theory

12) spectroscopy of molecules

Syllabus of tutorials:

Solving problems to illustrate the theory from the lecture.

Study Objective:

Study materials:

Key references:

[1] I. Levine: Quantum chemistry. Prentice Hall, 2009

[2] A. Szabo, S. Ostlund: Modern Quantum Chemistry. Dover Publications, 1996

Recommended references:

[3] J. Fišer: Úvod do kvantové chemie. Academia, 1983

[4] D: R. Polák, R. Zahradník: Kvantová chemie, SNTL Praha 1988

Note:

Further information:

No time-table has been prepared for this course

The course is a part of the following study plans:

• Matematická fyzika (elective course)
• Kvantové technologie (elective course)