Year: 2011
Author: Chun-Zao Zhang, Zhong-Quan Wang
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 247–254
Abstract
The first two-dimensional potential energy surface for the Ne-BeH van der Waals interaction is calculated by the single and double excitation coupled-cluster theory with noniterative treatment of triple excitations [CCSD(T)]. Mixed basis sets, aug-cc-pVQZ for the Be, H and Ne atom, with an additional ($3s3p2d1f1g$) set of midbond functions are used. There is a single global minimum at $R_e=6.95 a_0$ and $\theta_e=72.5^\circ$ with well depth -34.43607 $cm^{-1}.$ Based on the potential, the rovibrational energy level structure of the Ne-BeH complex is also investigated.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.102110.111410a
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 247–254
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 8
Keywords: T-shaped quantum waveguide scattering matrix method acoustic transmission coefficient thermal conductance. molecular spectroscopy van der Walls CCSD(T) bound states.