title: An ab initio potential energy surface and vibrational energy levels of ZnH2.
abstract: 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.
authors: 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
authors: Zheng Guo
authors: ZG
authors: Huang
authors: Lei
authors: L
authors: Yu
authors: Yu Mei
authors: YM
authors: Dai