Theoretical determination of the excited states and of g-factors of the creutz-taube ion, [(NH3)5-Ru-pyrazine-Ru-(NH3)5]5+

被引：41

作者：

Bolvin, Helene ^{[1
]}

机构：

[1] Inst Chim Strasbourg, Lab Chim Quant, LC3, UMR 7177, F-67000 Strasbourg, France

来源：

INORGANIC CHEMISTRY | 2007年 / 46卷 / 02期

关键词：

D O I：

10.1021/ic060816m

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The Creutz-Taube complex [(NH3)(5)-Ru-pyrazine-Ru-(NH3)(5)](5+) is studied using wave function-based methods, namely the CASSCF/MS-CASPT2 method. Spin-orbit effects have been calculated with the SO-RASSI program. The nature of the ground state is analyzed, and all the excited states up to 50 000 cm(-1) are calculated. They form a quasi continuum from 25 000 cm(-1), theoretical bands are assigned to UV-visible spectra, and MCD bands are assigned by calculating transition moments from first principles for both spectroscopies. g-Factors are calculated from first principles and modeled by a model Hamiltonian: they compare well to experimental values and are shown to be the same as in the monomeric species.

引用

页码：417 / 427

页数：11

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