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Fundamentals of quantum chemistry

Program: 
Chemistry
ECTS: 
6
Lecturer: 
Sławomir Berski D.Sc
Type: 
Compulsory
Lecture
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Seminar
Number of hours: 
2h X 15 weeks = 30 hours (1 semester)
Objective: 

Knowledge of foundation of quantum chemistry

Acquired Knowledge
· Understanding of fundamentals of quantum chemistry and the electronic structure of atomic and molecular systems.
Acquired Skills
· Ability to present fundamental knowledge related to electronic structure of matter.
Social competences
· Student understands necessity of life-long learning in order to increase his competences.

Assessment: 

Lecture: written exam
Seminar: permanent evaluation - written works in the form of simple problems and/or final test

Prerequisites: 

The courses of mathematics and fundamental chemistry should be already credited

Contents: 

Elements of classical mechanics: conservative systems, Newtonian mechanics, the Lagrangian and Hamiltonian forms of the equation of motion, internal coordinates and the motion of the center of mass. Quantum chemistry: atomic spectra, blackbody radiation (ultraviolet catastrophe, Planck postulate), photoelectric effect, de Broglie hypothesis, Davisson-Germer experiment, Compton experiment. Postulates of quantum chemistry. Solutions of the Schrödinger equation for: the particle in a box, the potential barrier - tunneling effect and the harmonic oscillator. Angular momentum, particle in a ring, particle in a sphere, rigid rotor. One-electron atom - solution of the Schrödinger equation, radial equation, discussion and properties of orbitals. Electron spin and spin-orbit coupling, atomic terms. Many-electron systems, one-electron approximation, helium atom. The Born-Oppenheimer approximation, the total energy of molecule. The molecular orbital method theory: H2+ molecule, classification of molecular orbitals.