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

被引：0
作者：
Yue Wang
WuYing Huang
ErYin Feng
ZhiFeng Cui
机构：
[1] Anhui Normal University,Department of Physics
[2] Electrical Engineering Department of Tongling University,undefined
来源：
Science in China Series B: Chemistry | 2008年 / 51卷
关键词：
van der Waals complex; potential energy surface; calculation;
D O I：
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摘要：
An accurate three-dimensional potential energy surface (PES) for the He-Na2 van der Waals complex was calculated at the coupled cluster singles-and-doubles with noniterative inclusion of connected triple (CCSD(T)) level of theory. A mixed basis set, aug-cc-pVQZ for the He atom and cc-pCVQZ for the sodium atom, and an additional (3s3p2d1f) set of midbond functions were used. The computed interaction energies in 819 configurations were fitted to a 96-parameter analytic potential model by least squares fitting. The PES has two shallow wells corresponding to the T-shaped structure and the linear configuration, which are located at 12.5a0 and 14 a0 with depths of 1.769 and 1.684 cm−1, respectively. The who potential energy surface exhibits weak anisotropy. Based on the fitted PES, state-to-state differential cross sections were calculated.
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页码：539 / 544
页数：5
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