NDLI: An accurate three-dimensional potential energy surface for the He-Na$

Content Provider	Springer Nature Link
Author	Wang, Yue Huang, WuYing Feng, ErYin Cui, ZhiFeng
Copyright Year	2008
Abstract	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.
Starting Page	539
Ending Page	544
Page Count	6
File Format	PDF
ISSN	10069291
Journal	Science in China Series B: Chemistry
Volume Number	51
Issue Number	6
e-ISSN	18622771
Language	English
Publisher	SP Science in China Press
Publisher Date	2008-05-16
Publisher Place	Heidelberg
Access Restriction	Subscribed
Subject Keyword	van der Waals complex potential energy surface ab initio calculation Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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