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Dear Students,

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.

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

The courses of mathematics and fundamental chemistry should be already credited

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.

I.N. Levine, "Quantum chemistry", Prentice Hall, Upper Saddle River, 2000.

H. Eyring, J. Walter, E. Kimball "Quantum chemistry", John Wiley & Sons; 1954.

K. S. Pitzer, "Quantum chemistry", Prentice-Hall, 1965.

P. Hedvig, "Experimental quantum chemistry", Akadémiai Kiadó, 1975.