期刊
JOURNAL OF INORGANIC BIOCHEMISTRY
卷 100, 期 4, 页码 716-726出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jinorgbio.2006.01.020
关键词
Fe(IV)-oxo; high-valent iron; density functional theory; ab initio methods; spectroscopy
The structure, energies and spectroscopic properties of a simple [FeO(NH3)(5)](2+) model with ground states (3)A(2g) and (5) A(1g) (in approximate C-4v symmetry) have been studied in some detail using density functional (DFT) and simplified correlated multireference ab initio methods. The results reveal similarities as well as some pronounced differences in the properties of the molecule in the two alternative spin states. (c) 2006 Elsevier Inc. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据