Theoretical Chemistry

1. The physical fundamentals of quantum mechanics, quantum mechanics postulates as a consequence of the philosophical analysis of the experimental data.

2. The application of the quantum mechanics to simple systems, like particle in 1-dimensional well of potential, quantum harmonic oscillator, rigid rotor, the potential barrier – tunneling effect

3. The hydrogen atom and hydrogen-like ions

4. The approximate method of quantum mechanics (the perturbation method, the variational method, the Ritz method).

5. The multi-electron atoms in the one–electron approximation, atomic terms.

6. The Hartree-Fock method and Hartree-Fock-Roothaan method. Electron correlation.

7. Energetic levels of the molecules, the separation of electronic motion, nuclear vibrations, and molecular rotation, the Born-Oppenheimer approximation.

8. The molecular orbital theory and its linear variation LCAO-MO. Application to the homomolecules, the Huckel’s method.

1. Atkins, P. W.; De Paula, Julio Atkins Physical Chemistry 10 ed.: Oxford: Oxford University Press, 2014

2. M Miller, Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations 2001st Edition, Kluwer Academic Publishers

Written examination at the end of the course.