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Exploring chemistry with electronic structure methods
Last update: Kubová Petra (14.10.2019)
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Students will be able to : understand and employ basic terms of quantum chemistry find optimum geometry of organic compounds and transition states use various methods of computational chemistry predict (on the basis of quantum-chemical calculations) the course of chemical reactions and various spectra of organic compounds Last update: Kubová Petra (14.10.2019)
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The final examination consists of solving exercises using PC and oral exam. Last update: Kubová Petra (14.10.2019)
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R: Frank Jensen: Introduction to Computational Chemistry, Second Edition. 0470011874 R: Steven M. Bachrach: Computational Organic Chemistry 2nd Edition. 1118291921 R: Attila Szabo , Neil S. Ostlund: Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory. 0486691861 Last update: Kubová Petra (14.10.2019)
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1. Quantum-chemical description of molecules, prediction of molecular characteristics 2. LCAO approximation, Z-matrix, base of AO 3. Reaction hypersurface - minimum, TS 4. Symmetry of molecules, strategy of finding of TS, reaction coordinates 5. Wilson’s analysis, kinetic and thermodynamic control of reaction 6. Calculations of thermodynamics and kinetics characteristics of chemical reactions 7. Semiepirical method, overview, computational programs 8. Non-empirical method, overview, computational programs 9. Correlation energy, configuration interaction 10. Theory of prediction of UV and IR spectrum 11. Chemical reaction in ground state 12. Symmetry of MO, electrocyclic reaction, sigmatropic rearrangements 13. Chemical reaction in excited states, multiplicity of states 14. Interconversion of energy states Last update: Kubová Petra (14.10.2019)
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Lectures on CD Last update: Kubová Petra (14.10.2019)
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No. Last update: Kubová Petra (14.10.2019)
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