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

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Abstract

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 12.5a 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.

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Author notes

  1. Yue Wang

    Present address: Electrical Engineering Department of Tongling University, Tongling, China

Authors and Affiliations

  1. Department of Physics, Anhui Normal University, Wuhu, 241000, China

    Yue Wang, WuYing Huang, ErYin Feng & ZhiFeng Cui

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  1. Yue Wang
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  2. WuYing Huang
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Correspondence to ErYin Feng.

Additional information

Supported by the Natural Science Foundation of Anhui Educational Committee (Grant No. 2006kj072A) and the Natural Science Foundation of Anhui Province (Grant No. 070416236)

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Wang, Y., Huang, W., Feng, E. et al. An accurate three-dimensional potential energy surface for the He-Na2 complex. Sci. China Ser. B-Chem. 51, 539–544 (2008). https://doi.org/10.1007/s11426-008-0019-2

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