Wydział Chemii

Sławomir Berski

2019

Wiadomości Chemiczne

73

5-32

Naukowa

Polski

Artykuł

In 1990 Becke and Edgecombe proposed a description of electron localisation in atomic and molecular systems based on the formalism of the second-order redu-ced density matrices in the form of Electron Localisation Function, ELF. In 1994 Silvi and Savin, of Pierre and Marie Curie University in Paris, presented how to describe local electronic structure of chemical bonds and how to classify them based on topological analysis of ELF, thereby used the methodology developed in 1970s by Bader to study the topology of molecular electron density. In 2003 Popelier formula-ted a capacious methodology: „Quantum Chemical Topology”, which groups under one umbrella all methods of computational quantum chemistry using concepts such as: attractor, basin of attractor, gradient vector field, gradient path, and in 2010 a conference was held, entitled: „Twenty Years ELF” referring to the 20 year period of reserach using the topological analysis of ELF. The author, since 1994 working – in collaboration with Prof. Silvi – on the application of the topological analysis of ELF for elucidation of electronic structure of molecules and mechanism of chemical reactions, discusses the methodology of research and presents example of the results concerning the nature of chemical bonding in molecular systems.

Wprowadzenie
1. Funkcja lokalizacji elektronów (ELF)
2.Analiza topologiczna ELF
3. Rys historyczny
4. Zastosowanie analizy topologicznej ELF do opisu struktury elektronowej CuB

ELF, electron localisation, function, topology, attractor, chemical bond, CuB

ELF, Funkcja lokalizacji electronów, topologia, atraktor, wiązanie chemiczne, CuB

OTHER

https://www.dbc.wroc.pl/dlibra/publication/118066/edition/63708/content?ref=desc