270059 VU Theoretical Chemistry (2023W)

This course is held in presence. In addition, there are voluntary, accompanying exercises (270125 UE Voluntary Computational Exercise in Theoretical Chemistry) in which tasks related to the course content are evaluated and discussed.

1. basics of quantum mechanics
1.1 Operators
1.2 Postulates of quantum mechanics
1.3 Schrödinger equation for stationary states
1.4 Time-dependent Schrödinger equation
1.5 Application of the operators

2. angular momentum and hydrogen atom
2.1 Angular momentum operators and their commutators
2.2 Spherical coordinates
2.3 Angular part of hydrogen wave functions
2.4 Radial part of hydrogen wave functions
2.5 electron spin

3. approximation methods
3.1 Atomic units
3.2 Variation methods
3.3 Perturbation theory

4. multi-electron atoms
4.1 Structure of the periodic table
4.2 Hartree product
4.3 Slater determinant
4.4 Electron density
4.5 Effective single electron potential
4.5 Russell-Saunders coupling

5 Molecules and chemical bonding
5.1 The Born-Oppenheimer approximation
5.2 The H2 molecule
5.3 The H2+ molecule
5.4 Diatomic molecules
5.5 Polyatomic molecules

6 Quantum chemical calculation methods
6.1 Hartree-Fock method
6.2 Basis sets
6.3 Correlation methods
6.4 Density functional theory
6.5 Semiempirical methods

7. force fields and molecular dynamics