The Rh-ligand bond: RhX (X = C, N, O, F, P and Cl) molecules

被引：20

作者：

Stevens, F

Van Speybroeck, V

Carmichael, I

Callens, F

Waroquier, M

机构：

[1] Univ Ghent, Dept Solid State Sci, B-9000 Ghent, Belgium

[2] Univ Ghent, Ctr Mol Modeling, Theoret Phys Lab, B-9000 Ghent, Belgium

[3] Univ Notre Dame, Radiat Lab, Notre Dame, IN 46556 USA

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 421卷 / 1-3期

基金：

美国能源部;

关键词：

D O I：

10.1016/j.cplett.2006.01.102

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Bond distances, vibrational frequencies and dipole moments of the RhX (X = C, N, O, F, P and Cl) molecules were studied by density functional theory (DFT) methods. For all molecules under consideration, spectroscopic properties are computed using various functionals. This study is the first systematic ab initio investigation of the RhX molecules and in those cases where comparison with experimental data can be made, good quantitative agreement is achieved when using the BP86 functional. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：281 / 286

页数：6

共 36 条

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