An effective crystalline field for calculating excitation of d-electrons in complexes of transition metals

Citation
Am. Tolmachev et Al. Tchougreeff, An effective crystalline field for calculating excitation of d-electrons in complexes of transition metals, CHEM PHYS R, 18(1), 1999, pp. 163-177
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS REPORTS
ISSN journal
10741550 → ACNP
Volume
18
Issue
1
Year of publication
1999
Pages
163 - 177
Database
ISI
SICI code
1074-1550(1999)18:1<163:AECFFC>2.0.ZU;2-N
Abstract
The method of an effective crystalline field (ECF) suggested previously to assess magnetic and optical properties of transition metal complexes is rea lized with INDO parametrization of ligand atoms and applied to calculate th e ground state and spectrum of low-energy excitations of the central ion in aquo-, amino, and fluoro-complexes of transition metals of the first trans ition row and of some metalloporphyrins and chlorine-copper complexes.