You are hereSZZKT


warning: Use of undefined constant is_null - assumed 'is_null' (this will throw an Error in a future version of PHP) in /var/www/aphys/sites/all/modules/stag/stag.module on line 506.

Course: Quantum Theory of Molecules

Department/Abbreviation: KBF/SZZKT

Year: 2021

Guarantee: 'prof. RNDr. Petr Ilík, Ph.D.'


  • Basic terms and definitions of quantum mechanics: wave function, Schrödinger equation, stationary and non-stationary states, operators of physical quantities, basic conceptions of the quantum theory of systems with many particles, symmetric and antisymmetric wave functions, entire wave function, basics of theory of representations
  • Elementary quantum theory of atoms with two electrons: helium atom, basic and excited states, parastates and orthostates of helium atom
  • Quantum theory of atoms with more than two electrons: Hartree-Fock method of self-consistent field
  • Basic approximation in the theory of chemical bond: Bohr-Oppenheimer approximation, adiabatic approximation, separation of vibrational and rotational degrees of freedom of diatomic molecule
  • One-electron approximation, Hartree-Fock equations for calculation of one-electron functions and one-electron energies, molecules as systems with closed shells, Fock operator
  • Approximation of n-electron function of a molecule, method of valence bands (VB), MO LCAO method, choice of base v MO LCAO method, VTO, STO, GTO orbitals, their properties, correlation problem, method of configuration interaction (CI)
  • Quantum theory of chemical bond: quantitative description of covalent bond in homonuclear diatomic molecules, solution of hydrogen molecule by VB and MO LCAO methods
  • Quantitative description of chemical bond: atomic and molecular orbitals in quantitative description of chemical bond, their representation and characteristics, hybrid atomic orbitals, construction of molecular orbitals, overlapping of atomic orbitals, characteristics of homonuclear diatomic molecules
  • Covalent bond in heteronuclear diatomic molecules: ion bond, multi-atomic molecules, delocalized and localized molecular orbitals of multi-atomic molecules, hybridization in the bond theory
  • Overview of calculating methods in the quantum theory of chemical bond: "ab initio" methods, semi-empirical and empirical methods, methods using valence electrons, pi-electron approximation

Course review:
Experimenty, které nelze vysvětlit klasicky. Postuláty kvantové mechaniky. Matematický aparát kvantové mechaniky. Harmonický oscilátor. Poruchová teorie. Atom vodíku. Born-Oppenheimerova a adiabatická aproximace. Metody VB a MO LCAO. Kvantový výklad chemické vazby molekul. Víceatomové molekuly.