Ab initio potential energy surface and bound states for the Kr-OCS complex

被引：18

作者：

Feng, Eryin ^{[1
]}

Sun, Chunyan ^{[1
]}

Yu, Chunhua ^{[1
]}

Shao, Xi ^{[1
]}

Huang, Wuying ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2011年 / 135卷 / 12期

基金：

中国国家自然科学基金;

关键词：

NE-OCS; HE-OCS; INFRARED-ABSORPTION; BASIS-SETS; AR-OCS; SPECTRA; DIMER;

D O I：

10.1063/1.3640415

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 first ab initio potential energy surface of the Kr-OCS complex is developed using the coupled-cluster singles and doubles with noniterative inclusion of connected triples [CCSD(T)]. The mixed basis sets, aug-cc-pVTZ for the O, C, and S atom, and aug-cc-pVQZ-PP for the Kr atom, with an additional (3s3p2d1f) set of midbond functions are used. A potential model is represented by an analytical function whose parameters are fitted numerically to the single point energies computed at 228 configurations. The potential has a T-shaped global minimum and a local linear minimum. The global minimum occurs at R = 7.146 a(0), theta = 105.0 degrees with energy of -270.73 cm(-1). Bound state energies up to J = 9 are calculated for three isotopomers (82)Kr-OCS, (84)Kr-OCS, and (86)Kr-OCS. Analysis of the vibrational wavefunctions and energies suggests the complex can exist in two isomeric forms: T-shaped and quasi-linear. The calculated transition frequencies and spectroscopic constants of the three isotopomers are in good agreement with the experimental values. (C) 2011 American Institute of Physics. [doi:10.1063/1.3640415]

引用

页数：6

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