C8380 Quantum Chemistry II

Faculty of Science
Spring 2001
Extent and Intensity
2/0/0. 3 credit(s). Recommended Type of Completion: zk (examination). Other types of completion: k (colloquium).
Teacher(s)
doc. RNDr. Pavel Janderka, CSc. (lecturer)
Guaranteed by
doc. RNDr. Pavel Janderka, CSc.
Chemistry Section – Faculty of Science
Prerequisites
The preliminar knowledges of fundamentals of quantum mechanics and quantum chemistry given in fundamental lecture Quantum chemistry I, C4060 are supposed.
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
there are 7 fields of study the course is directly associated with, display
Course objectives
This lecture is an advance lecture mainly for students of physical chemistry. The lecture gives an intruduction to an advance methods of theoretical chemistry and molecular modelling, mostly based on quantum mechanical principles, in particullar on theory of molecular orbitals(MO). Structure of the lecture is following: empirical methods HMO, EHT), Hartree-Fock model of SCF, "all-valence" methods, method of configuratio interactio, semiempirical methods of MO, ab-initio calculations, post-HF methods, molecular modelling and method molecular mechanics. A practical seminars holding on PC and SGI workstation are supposed. This lecture is suitable for "on structure studies" orientated students of non-chemical specialisations as well. orientované posluchače nechemických specializací mající předběžné vzdělání z oblasti principů kvantové mechaniky.
Literature
  • ATKINS, Peter William and R. S. FRIEDMAN. Molecular quantum mechanics [Atkins, 1997]. 3rd ed. Oxford: Oxford University Press, 1997, xvii, 545. ISBN 0-19-855947-X. info
  • LEACH, Andrew R. Molecular modelling : principles and applications. 1st pub. Essex: Longman, 1996, xvi, 595. ISBN 0582239338. info
  • ATKINS, P. W. Quanta : a handbook of concepts. 2nd ed. Oxford: Oxford University Press, 1991, 434 s. ISBN 0198555725. info
  • POLÁK, Rudolf and Rudolf ZAHRADNÍK. Kvantová chemie : základy teorie a aplikace. 1. vyd. Praha: Státní nakladatelství technické literatury, 1985, 466 s. URL info
  • HOBZA, Pavel and Rudolf ZAHRADNÍK. Slabé mezimolekulové interakce v chemii a biologii. Vyd. 2. Praha: Academia, 1980, 131 s. info
  • HOBZA, Pavel and Rudolf ZAHRADNÍK. Slabé mezimolekulové interakce v chemii a biologii. Vyd. 2. Praha: Academia, 1980, 154 s. info
  • ČÁRSKY, Petr, Jiří PANCÍŘ and Rudolf ZAHRADNÍK. Molekulové orbitaly v chemii. 1. vyd. Praha: Academia, 1974, 140 s. info
Language of instruction
Czech
Further Comments
The course is taught annually.
The course is taught: every week.
The course is also listed under the following terms Spring 2008 - for the purpose of the accreditation, Spring 2000, Spring 2002, Spring 2003, Spring 2004, Spring 2005, Spring 2006, Spring 2007, Spring 2008.
  • Enrolment Statistics (Spring 2001, recent)
  • Permalink: https://is.muni.cz/course/sci/spring2001/C8380