Ab initio potential energy surface and bound states of the Xe-HF complex

被引：7

作者：

Zhang, Chunzao ^{[1
]}

Wang, Zhongquan ^{[1
]}

Yu, Haijun ^{[1
]}

Du, Jianming ^{[1
]}

Ma, Jianguo ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 495卷 / 4-6期

关键词：

CONSISTENT BASIS-SETS; CONVERGENT BASIS-SETS; DER-WAALS COMPLEX; RELATIVISTIC PSEUDOPOTENTIALS; ROTATIONAL PREDISSOCIATION; INTERMOLECULAR POTENTIALS; COUPLED-CLUSTER; NE; AR;

D O I：

10.1016/j.cplett.2010.06.066

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 two-dimensional potential energy surface for the Xe-HF van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. Mixed basis sets, aug-cc-pVQZ for the H and F atom and aug-cc-pVQZ-PP for the Xe atom, with an additional (3s3p2d2f1g) set of midbond functions are used. There are two minima on the potential. The global minimum at R(e) = 7.05a(0) and theta(e) = 180 degrees with well depth -309.2906 cm(-1). The shallower minimum is located at R = 7.00a(0) and theta = 0 degrees. Based on the potential, the predicted transition frequencies are in good agreement with the experimental results. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：166 / 169

页数：4

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