Quantum chemistry

chemical sciences

elementary

Chemistry

CH1_W06

CH1_W8

CH1_UO30

CH1_U05

To know chemistry and physics on the basic high level.

Level: basic

Goals: mastering basic knowledge of quantum mechanics and quantum chemistry

Initial requirements: high school level of physics, ability to differentiate and integrate (elementary)

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

P.W. Atkins, Physical Chemistry, fourth and later editions, Oxford University Press

D.A. McQuarrie, J.D. Simon, Physical Chemistry: A Molecular Approach, University Science Books, 1997

EK1 - student knows the main methods of quantum chemistry to study the electron structure of the molecules

EK2 - student knows what of the method is the best one.

EK3 - student is ready to use the quantum chemical methods to analyze the

properties of the chemical molecules.

Methods of evaluation:

- written examination.

- weekly exercises.

- homewwork.

Max grade is 100 point

Grade 5.0 when there are 80 to 100 points

Grade 4.5 when there are 70 to 80 points

Grade 4.0 when there are 60 to 70 points

Grade 3.5 when there are 50 to 60 points

Grade 3.0 when there are 40 to 50 points

Grade 2.0 when there are number less then 40 ponts

none