C9930 Methods of Quantum Chemistry

Faculty of Science
Spring 2010
Extent and Intensity
2/0/0. 2 credit(s) (fasci plus compl plus > 4). Type of Completion: zk (examination).
Teacher(s)
doc. Mgr. Markéta Munzarová, Dr. rer. nat. (lecturer)
Guaranteed by
doc. Mgr. Markéta Munzarová, Dr. rer. nat.
National Centre for Biomolecular Research – Faculty of Science
Timetable
Thu 8:00–9:50 C04/211
Prerequisites
absolving of the couse C9920
Course Enrolment Limitations
The course is also offered to the students of the fields other than those the course is directly associated with.
fields of study / plans the course is directly associated with
Course objectives
This course, in continuation of the C9920 course, completes and elaborates the foundations of quantum chemistry methods. Further, it focuses on the strategies of analysing the results of quantum chemical calculations. An emphasis is put on various approaches towards the analysis of electron density distribution in the framework of one-electron approaches (canonical MO, NBO). Additionally, geometry optimization techniques as well as the inclusion of dynamics and solvation will be presented. At the end of the course students should be able to understand of QCH methods and the strategies of computing molecular properties, and also to understand the interpretation of the results.
Syllabus
  • (1) The postulates of the quantum mechanics. (2) Perturbational approaches in quantum chemistry. (3) The coupled cluster (CC) method. (4) Molecular symmetry and its application in quantum chemistry. (5) Molecular properties: theory (6) Molecular properties: illustration of the concepts. (7) Geometry optimization techniques. (8) Simulation and solvent models (9) The wave function: population analysis - classical approaches, the AIM model. (10) Natural orbitals (NBO) and the corresponding population analysis. (11) Chemical concepts in the NBO scheme, MO analysis in terms of contributions to molecular properties, the interpretation of MO energies and shapes. (12) Illustration on examples, summary.
Literature
  • LOWE, John P. Quantum chemistry. 2nd ed. San Diego: Academic Press, 1993, xx, 711. ISBN 0124575552. info
  • LEVINE, Ira N. Quantum chemistry. 6th ed. Upper Saddle River, N.J.: Prentice Hall, 2009, x, 751. ISBN 9780132358507. info
  • JENSEN, Frank. Introduction to Computational Chemistry. New York: J. Wiley & Sons Ltd., 1999. info
Teaching methods
Lectures incl. discussion, consultations.
Assessment methods
Teaching methods used: lectures, class discussion, presentation of lecturer's scientific results and corresponding discussion, homeworks, reading from recommended literature. Finalization demands: oral exam.
Language of instruction
Czech
Further Comments
Study Materials
The course is also listed under the following terms Spring 2011 - only for the accreditation, Spring 2009, Spring 2011, Spring 2012, spring 2012 - acreditation, Spring 2013, Spring 2014, Spring 2015, Spring 2016, Spring 2017, spring 2018, Spring 2019, Spring 2020, Spring 2021, Spring 2022, Spring 2023, Spring 2024, Spring 2025.
  • Enrolment Statistics (Spring 2010, recent)
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