- Tytuł:
-
Zastosowanie topologicznej analizy funkcji lokalizacji elektronów (ELF) do badania struktury elektronowej molekuł
Application of topological analysis of electron localisation function (ELF) to study electronic structure of molecules - Autorzy:
- Berski, Sławomir
- Powiązania:
- https://bibliotekanauki.pl/articles/171724.pdf
- Data publikacji:
- 2019
- Wydawca:
- Polskie Towarzystwo Chemiczne
- Tematy:
-
ELF
funkcja lokalizacji elektronów
topologia
atraktor
wiązanie chemiczne
CuB
electron localisation function
topology
attractor
chemical bond - Opis:
- In 1990 Becke and Edgecombe proposed a description of electron localisation in atomic and molecular systems based on the formalism of the second-order reduced 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 formulated 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.
- Źródło:
-
Wiadomości Chemiczne; 2019, 73, 1-2; 5-32
0043-5104
2300-0295 - Pojawia się w:
- Wiadomości Chemiczne
- Dostawca treści:
- Biblioteka Nauki
Artykuł