Accurate intermolecular ground state potential of the He-BH van der Waals complex

被引：17

作者：

Wang, Zhongquan ^{[1
]}

Gong, Mingyan ^{[1
]}

Feng, Eryin ^{[1
]}

Cui, Zhifeng ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 443卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2007.06.109

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 interaction potential of van der Waals He-BH (X-1 Sigma) complex has been firstly studied by ab initio calculations using single and double excitation coupled cluster with perturbative triples correction CCSD(T) method. The full counterpoise method is applied to correct for the basis set superposition error. With the basis set of the aug-cc-pV5Z augmented with 33211 midbond functions, the CP-corrected interaction energies are determined for 216 configurations. The values are further fitted to a two-dimensional potential model by a two-step least squares procedure. Two minima are found on the potential energy surface. The global minimum corresponds to a skew T-shaped geometry with energy -34.4389 cm(-1) at R = 6.04a(0) and 0 = 70.0 degrees. The shallower minimum locates at R = 8.35a(0) and theta = 180 degrees with well depth -8.5511 cm(-1). A saddle point with energy -7.80 cm(-1) appears at R = 8.20a(0) and theta = 132.0 degrees. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：237 / 242

页数：6

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