SubjectsSubjects(version: 913)
Course, academic year 2022/2023
Theoretical Spectroscopy and Reactivity - AM110012
Title: Theoretical Spectroscopy and Reactivity
Guaranteed by: Department of Organic Chemistry (110)
Faculty: Faculty of Chemical Technology
Actual: from 2020
Semester: winter
Points: winter s.:4
E-Credits: winter s.:4
Examination process: winter s.:
Hours per week, examination: winter s.:2/1, C+Ex [HT]
Capacity: unlimited / unlimited (unknown)
Min. number of students: unlimited
Language: English
Teaching methods: full-time
For type: Master's (post-Bachelor)
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Kvíčala Jaroslav prof. Ing. CSc.
Krupička Martin Ing. Ph.D.
Interchangeability : N110019
Annotation -
Last update: Kubová Petra Ing. (14.10.2019)
Exploring chemistry with electronic structure methods
Aim of the course -
Last update: Kubová Petra Ing. (14.10.2019)

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

Literature -
Last update: Kubová Petra Ing. (14.10.2019)

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

Learning resources -
Last update: Kubová Petra Ing. (14.10.2019)

Lectures on CD

Syllabus -
Last update: Kubová Petra Ing. (14.10.2019)

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

Registration requirements -
Last update: Kubová Petra Ing. (14.10.2019)


Course completion requirements -
Last update: Kubová Petra Ing. (14.10.2019)

The final examination consists of solving exercises using PC and oral exam.