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An ab initio potential energy surface and vibrational energy levels of ZnH2

✍ Scribed by Zheng Guo Huang; Lei Yu; Yu Mei Dai

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
315 KB
Volume
31
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A three‐dimensional potential energy surface of the electronic ground state of ZnH~2~ (${X}^1\sum _g^ +$) molecule is constructed from more than 7500 ab initio points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMRCI+Q) level employing large basis sets. The calculated relative energies of various dissociation reactions are in good agreement with the previous theoretical/experimental values. Low‐lying vibrational energy levels of ZnH~2~, ZnD~2~, and HZnD are calculated on the three‐dimensional potential energy surface using the Lanczos algorithm, and found to be in good agreement with the available experimental band origins and the previous theoretical values. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

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