Density functional investigation on copper carbonyl complexes

被引：13
作者：
Wu, GS
Li, YW
Xiang, HW
Xu, YY
Sun, YH
Jiao, HJ
机构：
[1] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China
[2] Univ Rostock EV, Leibniz Inst Organ Katalyse, D-18055 Rostock, Germany
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2003年 / 637卷
基金：
中国国家自然科学基金;
关键词：
B3LYP hybrid density functional method; cc-pVTZ/TZV2P basis set; Cu(Co)n](0/+/-);
D O I：
10.1016/S0166-1280(03)00424-X
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：
The structure and bonding of copper carbonyl complexes, [Cu(CO)(n)](0/+/-), have been investigated at density functional levels of theory. It was found that the bond parameters and CO bond dissociation energy are very sensitive to the size of the employed basis set. The best agreement between theory and the available experimental data has been achieved at the B3LYP level with the cc-pVTZ/TZV2P basis set. (C) 2003 Elsevier B.V. All rights reserved.
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页码：101 / 107
页数：7
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