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Course: Quantum Theory of Molecules

Department/Abbreviation: OPT/KVTM

Year: 2020

Guarantee: 'RNDr. Ivo Vyšín, CSc.'

Annotation: Basic conceptions of the quantum theory of systems with many particles,

Course review:
-Basic conceptions of the quantum theory of systems with many particles, symmetric and antisymmetric wave functions, operator of transposition, solution of a problem of many particles, entire wave function, spin functions of a system of identical particles, exchange interaction -Elemental quantum theory of atoms with two electrons, helium atom, ground and excited states, parastates and orthostates of helium atom -Quantum theory of atoms with more than two electrons, Thomas-Fermi statistical method, Hartree-Fock method of self-consistent field -Basic conceptions and methods of quantum theory of molecules, Bohr-Oppenheimer approximation, adiabatic approximation -Separation of vibrational and rotational states of a molecule -One-electron approximation, Hartree-Fock method, Hartree-Fock equation for calculation of one-electron functions and one-electron energies, 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 -Correlation problem, method of configuration interaction (CI) -Quantum theory of chemical bond, covalent bond in homonuclear diatomic molecules, quantitative description, 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 diatomic molecules -Covalent bond in heteronuclear diatomic molecules, ion bond, multi-atomic molecules, delocalized and localized molecular orbitals, hybridization in the bond theory -Overview of calculating methods in the quantum theory of chemical bond, "ab initio" method, semi-empirical and empirical methods, methods using valence electrons - electron approximation, Hueckel method (HMO), EHT and PPP methods