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Born-Oppenheimer and adiabatic approximation. Hückel method. Hartree, Hartree-Fock and Roothaan equations. Semiempirical and ab initio methods. Correlation energy. Symmetry of molecules. Intermolecular interactions. Polarizability. Vibrations of molecules. Chemical reactivity.
Last update: T_KCHFO (11.05.2001)
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Credit is awarded if the following conditions are met: 1. Active participant for a long 70% of exercises. 2. Elaboration of all homework.
Credit is a NECESSARY CONDITION for participation in the exam. Last update: Procházka Marek, prof. RNDr., Ph.D. (14.05.2020)
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Skála L. Kvantová teorie molekul, Karolinum 1995
Fišer J. Úvod do kvantové chemie, Academia Praha 1983
Fišer J. Úvod do molekulové symetrie (Aplikace teorie grup v chemii), SNTL Praha 1980
Szabo A., Ostlund N.S. Modern Quantum Chemistry, McGraw-Hill 1989
Parr R.G., Yang W. Density-Functional Theory of Atoms and Molecules, Oxford University Press 1989. Last update: Burda Jaroslav, prof. RNDr. Ing., DrSc. (03.05.2019)
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The exam is written and oral. The requirements correspond to the syllabus of the subject to the extent that was presented at the lecture.
Credit is a NECESSARY CONDITION for participation in the exam. Last update: Procházka Marek, prof. RNDr., Ph.D. (14.05.2020)
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Born-Oppenheimer and adiabatic approximation. Hückel method. Hartree, Hartree-Fock and Roothaan equations. Semiempirical and ab initio methods. Correlation energy. Symmetry of molecules. Intermolecular interactions. Polarizability. Vibrations of molecules. Chemical reactivity. Last update: G_F (26.05.2003)
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