IC129 Quantum Theory of Atoms in Molecules

Faculty of Science
Spring 2015
Extent and Intensity
1/0/0. 1 credit(s) (plus extra credits for completion). Type of Completion: z (credit).
Teacher(s)
Prof. Shant Shahbazian (lecturer), prof. RNDr. Radek Marek, Ph.D. (deputy)
Guaranteed by
prof. RNDr. Radek Marek, Ph.D.
Department of Chemistry – Chemistry Section – Faculty of Science
Supplier department: Department of Chemistry – Chemistry Section – Faculty of Science
Course Enrolment Limitations
The course is offered to students of any study field.
Course objectives (in Czech)
The last three decades witness an unprecedented progress in the field of computational ab initio quantum chemistry and because of these advances nowadays reliable ab initio computations on large scale molecules are quite feasible. Such stateof-art ab initio procedures usually yield intricate wavefunctions containing a wealth of chemical information that are hard to extract based on traditional "paper and pencil" methods. Therefore, the importance and demand for sophisticated methodologies that aim to extract chemical entities, e.g. chemical bonds, properties of atoms in molecules, reactivity indicators from intricate wavefunctions are growing rapidly. The quantum theory of atoms in molecules (QTAIM) is one of these methodologies yielding the atoms in molecules and their properties from the electronic wavefunctions. In these series of lectures a brief survey is done on the foundations and some of applications of the QTAIM. First a general discussion is done on the traditional aspects of the Structural theory of chemistry and then some modern developments within context of quantum chemistry is emphasized and the place of QTAIM in this context is elucidated. The QTAIM is first introduced as the theory of chemical “forms” disclosing the topological analysis of one-electron densities. Details of topological analysis, e.g. gradient vector fields, topological atoms, critical points, catastrophes, are discussed and concrete examples of its chemical implementation are given. The idea of open quantum subsystems within context of the QTAIM are considered and it is shown how it open the door to attribute properties to atoms in molecules; the subsystem hypervirial theorem is introduced and various atomic properties are considered in detail. The theory of electronic localization and delocalization are then proposed and it shown that this theory implies a fluctuation in electron population in atoms in molecules in line with the very concept of the open subsystem. In the second part of lecture various applications of the QTAIM is summarized. This include both the bonding analysis as well as reactivity aspects of molecules. One hopes that the participating of the lecture may grasp the basic tenets and possible applications of the QTAIM for their future independent studies.
Language of instruction
English
Further comments (probably available only in Czech)
The course is taught only once.
The course is taught in blocks.
Note related to how often the course is taught: 18.2. 15:00-18:00 a 20.2. 10:00-13:00.
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