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An ab initio potential energy surface and vibrational energy levels of ZnH 2
Author(s) -
Huang Zheng Guo,
Yu Lei,
Dai Yu Mei
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21384
Subject(s) - ab initio , atomic physics , potential energy surface , chemistry , bond dissociation energy , potential energy , dissociation (chemistry) , ground state , lanczos resampling , lanczos algorithm , ab initio quantum chemistry methods , molecular physics , molecule , computational chemistry , physics , quantum mechanics , eigenvalues and eigenvectors , organic chemistry
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