An accurate three-dimensional potential energy surface for the He-Na2 complex

被引:0
作者
WANG Yue
机构
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.
引用
收藏
页码:539 / 544
页数:6
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