A new potential energy surface and microwave and infrared spectra of the He-OCS complex

被引：4

作者：

Wang, Zhongquan ^{[1
]}

Feng, Eryin ^{[2
]}

Zhang, Chunzao ^{[1
]}

Sun, Chunyan ^{[1
]}

机构：

[1] Huainan Normal Univ, Dept Phys, Huainan 232001, Peoples R China

[2] Anhui Normal Univ, Dept Phys, Wuhu 241000, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2014年 / 141卷 / 17期

基金：

中国国家自然科学基金;

关键词：

MODEL;

D O I：

10.1063/1.4900429

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：

A new high quality potential energy surface for the He-OCS van der Waals complex was calculated using the CCSD(T) method and avqz+33221 basis set. It is found that the global minimum energy is -51.33 cm(-1) at R-e = 6.30a(0) and theta(e) = 110.0 degrees, the shallower minimum is located at R = 8.50a(0) and theta = 0 degrees. with well depth -32.26 cm(-1). Using the fitted potential energy surface, we have calculated bound energy levels of the He-OCS, He-(OCS)-C-13, He-(OCS)-S-34, and He-3-OCS complexes. The theoretical results are all in better agreement compared to previous theoretical work. (C) 2014 AIP Publishing LLC.

引用

页数：8

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