Quantum chemistry WM-CH-421

Content:

1. The origin of quantum chemistry. The most important dates and events in quantum mechanics.

2. The classical wave equation and the Schrödinger equation.

3. Operators. Postulates of quantum mechanics.

4. The uncertainty principle.

5. Simple models of quantum mechanics. Degrees of freedom. Types of motion. The particle in a one-dimensional box and in a multidimensional box.The energy levels and the form of eigenfunctions.The notion of degeneracy.

6. Vibrations. Harmonic oscillator: classical and quantum mechanical approaches.The energy levels and the form of eigenfunctions.

7. Rotations. Rigid rotator.Rotations in two and in three dimensions. The energy levels and the form of eigenfunctions. Information acquired from rotational spectra.

8. Hydrogen atom. The method of solving the Schrödinger equation.Transformation of the Laplacian into spherical coordinates. Orbitals, quantum numbers. Degeneracies. The shape of orbitals. Radial distribution function. The average and the most probable radii. The angular momentum and its components. Spin of electron.

9. The perturbation theory and the variational method.

10. Multielectron atoms. Orbitals, configurations, Hund's rules.

11. Diatomic molecules, homonuclear and heteronuclear.

12. Molecular orbitals theory. pi- and sigma-type orbitals.Hybridization.

13. Polyatomic molecules. Orbital symmetry.

14. Conclusions from the analysis of orbitals

15. Geometry optimization. Local and global minima. Transition states. IR spectra and UV-VIS spectra.

Methods of evaluation:
- written examination
- weekly exercises;
- homework