An ab initio potential energy surface and vibrational energy levels of ZnH2.
A three-dimensional potential energy surface of the electronic ground state of ZnH(2) (X1 Sigma(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.
Huang
Zheng Guo
ZG
Tianjin Key Laboratory of Structure and Performance for Functional Molecule, Chemistry and Life Science College, Tianjin Normal University, Tianjin 300387, People's Republic of China. hsxyhzg@126.com
Yu
Lei
L
Dai
Yu Mei
YM