Calculation of the Si-H stretching-bending overtones in SiHCl3 employing ab initio potential energy and dipole moment surfaces

被引:4
|
作者
He, SG
Lin, H [1 ]
Bürger, H
Thiel, W
Ding, Y
Zhu, QS
机构
[1] Berg Univ Gesamthsch Wuppertal, Fachbereich 9, D-42097 Wuppertal, Germany
[2] Univ Sci & Technol China, Open Lab Bond Select Chem, Hefei 230026, Peoples R China
[3] Univ Sci & Technol China, Inst Adv Studies, Hefei 230026, Peoples R China
[4] Max Planck Inst Kohlenforsch, D-45470 Mulheim, Germany
来源
JOURNAL OF CHEMICAL PHYSICS | 2002年 / 116卷 / 01期
关键词
D O I
10.1063/1.1417505
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 Si-H stretching-bending overtones in SiHCl3 were investigated employing theoretically calculated potential energy surfaces (PES) and dipole moment surfaces (DMS). The coupled cluster method CCSD(T) was utilized to generate both one-dimensional (1D) and three-dimensional (3D) surfaces. An empirical 3D PES was also taken into consideration. The computed energy levels and band intensities agree reasonably well with observation for most of the bands. Comparison of CCSD(T) and density functional results for the very weak 2 nu (1) band shows that it is essential to calculate the DMS at a high level of quantum-chemical theory when cancellation of linear and quadratic contributions to the DMS is significant. The 3D ab initio PES yields more accurate band intensities than the empirical PES and therefore appears to be more realistic. (C) 2002 American Institute of Physics.
引用
收藏
页码:105 / 111
页数:7
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