The electron relaxation and UP spectra of metal coordination compounds

被引：4

作者：

Vovna, VI ^{[1
]}

Lvov, IB ^{[1
]}

Ivanov, YV ^{[1
]}

Slabzhennikov, SN ^{[1
]}

Streltsov, AI ^{[1
]}

Ustinov, AY ^{[1
]}

机构：

[1] Far Eastern State Univ, Inst Phys & Tech Res, Vladivostok 690600, Russia

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 1998年 / 96卷 / 1-3期

关键词：

electron relaxation; electronic structure; photoelectron spectra;

D O I：

10.1016/S0368-2048(98)00230-8

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The electronic structure of 3d-metals bis and tris-beta-diketonates was studied by methods of UP spectroscopy and quantum chemistry in ab initio, X alpha-DV and INDO approximations. According to PE data, the covalent interaction metal-legand is realized, on the whole, by n-electrons, and IE1 in all compounds caused by d-electrons. The X alpha-DV calculations give a good agreement with experimental picture of interaction of metal AOs and ligand orbitals. Ab initio calculations showed the main role of high sigma-orbitals in covalent interaction. All quantum chemical methods overstate multiplet splitting of ligand levels caused by overestimation of a delocalization factor of d-electrons. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：141 / 148

页数：8

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