Course: Quantum Theory of Molecules

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Course title Quantum Theory of Molecules
Course code OPT/KVTM
Organizational form of instruction Lecture + Exercise
Level of course Master
Year of study not specified
Semester Winter
Number of ECTS credits 3
Language of instruction Czech
Status of course Compulsory
Form of instruction Face-to-face
Work placements This is not an internship
Recommended optional programme components None
  • Vyšín Ivo, RNDr. CSc.
  • Říha Jan, Mgr. Ph.D.
Course content
-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

Learning activities and teaching methods
Learning outcomes
Basic conceptions of the quantum theory of systems with many particles,
Knowledge Define the main ideas and conceptions of the subject, describe the main approaches of the studied topics, recall the theoretical knowledge for solution of model problems.
No prior requirements

Assessment methods and criteria
Oral exam

Knowledge within the scope of the course topics (examination), active attendance in seminars
Recommended literature
  • Davydov, A.S. (1978). Kvantová mechanika. SPN, Praha.
  • Kolos, W. (1983). Kvantové teorie v chemii v chemii a biologii. Academia, Praha.
  • Skála, L. (1995). Kvantová teorie molekul. Karolinum, Praha.
  • Zahradník R., Polák R. (1976). Základy kvantové chemie.. SNTL, Praha.

Study plans that include the course
Faculty Study plan (Version) Branch of study Category Recommended year of study Recommended semester
Faculty of Science Biophysics (2015) Physics courses 1 Winter
Faculty of Science Molecular Biophysics (2015) Physics courses 1 Winter