An accurate three-dimensional potential energy surface for the He-Na(2) complex

作者：Wang Yue; Huang WuYing; Feng ErYin^*; Cui ZhiFeng

来源：Science in China Series B-Chemistry, 2008, 51(6): 539-544.

DOI：10.1007/s11426-008-0019-2

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

An accurate three-dimensional potential energy surface (PES) for the He-Na(2) 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 12.5a(0) and 14 a(0) 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.

• 出版日期2008-6
• 单位安徽师范大学