Anaccuratethree-dimensionalpotentialenergysurfacefortheHe-Na2complex

被引：0

作者：

WANG YueHUANG WuYingFENG ErYin CUI ZhiFeng Department of PhysicsAnhui Normal UniversityWuhu China ^{[241000
]}

机构：

来源：

Science in China(Series B:Chemistry) | 2008年 / 06期

关键词：

van der Waals complex; potential energy surface; ab initio calculation;

D O I：

暂无

中图分类号：

O641.1 [化学键理论];

学科分类号：

070304 ; 081704 ;

摘要：

An accurate three-dimensional potential energy surface(PES) for the He-Na2 van der Waals comple was calculated at the coupled cluster singles-and-doubles with noniterative inclusion of connecte triple(CCSD(T)) level of theory.A mixed basis set,aug-cc-pVQZ for the He atom and cc-pCVQZ for th sodium atom,and an additional(3s3p2d1f) set of midbond functions were used.The computed inte action energies in 819 configurations were fitted to a 96-parameter analytic potential model by leas squares fitting.The PES has two shallow wells corresponding to the T-shaped structure and the linea configuration,which are located at 12.5a0 and 14 a0 with depths of 1.769 and 1.684 cm-1,respectivel The whole potential energy surface exhibits weak anisotropy.Based on the fitted PES,state-to-stat differential cross sections were calculated.

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页码：539 / 544

页数：6

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