PřF:C9920 Introduction to Quantum Chemis - Course Information

C9920 Introduction to Quantum Chemistry

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

Tue 9:00–10:50 C04/211

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

• Chemoinformatics and Bioinformatics (programme PřF, B-BCH)

Course objectives

Characterization of the course: It is a one-semestral introduction to the foundations of quantum chemistry and its applications to the reproduction, the interpretation, and the prediction of experimental data for systems of chemical interest. The course is intended for putting a theoretical foundation needed by students, who consider using methods of quantum chemistry in their own scientific work or those who already started doing so. The mathematical formalism used is reduced to a minimum, and the basic quantum-mechanics concepts are introduced within the course using given examples. Main objectives: Understanding of basic quantum mechanics concepts on simple yet real chemical systems; grasping of principles of computational quantum chemistry; learning of basic rules of the qualitative MO theory that (1)enable an orientation in computed data and (2) make a link towards concepts used by experimentalists.

Syllabus

• 1. Basic concepts of quantum mechanics. History and state-of-the-art of quantum chemistry (QCH). 2. Hydrogen atom. 3. Many-electron atoms. 4. Molecular ion H2+ : The MO-LCAO method. 5. Many-electron molecules: The simple and extended Hueckel Molecular Orbital Methods(HMO a EHT). 6. A qualitative description of electronic structure. Molecular symmetry. Orbital interactions. 7. Interaction andf correlation diagrams of small molecules. 8. "Ab initio" quantum chemistry: The Hartree-Fock (HF) method. 9. Post-HF methods: Configuration Interaction (CI), Moeller-Plesset perturbation theory (MP), The Coupled Cluster method (CC). 10. Density Functional Theory (DFT). 11. The hierarchy of ab initio methods, their relationship to the classical and quantum molecular dynamics (MD). 12. Strategies of ab inito methods application to the problems of chemical interest. Main objectives: Understanding of basic quantum mechanics concepts on simple yet real chemical systems; grasping of principles of computational quantum chemistry; learning of basic rules of the qualitative MO theory that (1)enable an orientation in computed data and (2) make a link towards concepts used by experimentalists.

Literature

• LOWE, John P. Quantum chemistry. Online. 2nd ed. San Diego: Academic Press, 1993. xx, 711. ISBN 0124575552. [citováno 2024-04-24] info
• LEVINE, Ira N. Quantum chemistry. Online. 5th ed. Upper Saddle River: Prentice Hall, 1999. x, 739. ISBN 0136855121. [citováno 2024-04-24] info
• PILAR, Frank L. Elementary quantum chemistry. Online. 2nd ed. New York: McGraw-Hill Publishing Company, 1990. xvi, 599 s. ISBN 0-07-050093-2. [citováno 2024-04-24] info
• KOCH, Wolfram and Max C. HOLTHAUSEN. A chemist's guide to density functional theory. Online. 2nd ed. Weinheim: Wiley-VCH, 2001. xiii, 300. ISBN 3527304223. [citováno 2024-04-24] info

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

Listed among pre-requisites of other courses

• C9930 Methods of Quantum Chemistry
  C9920  

• Enrolment Statistics (Autumn 2008, recent)
  
• Permalink: https://is.muni.cz/course/sci/autumn2008/C9920