An Ab Initio Potential Energy Surface and Vibrational Energy Levels of ZnH2

摘要

A three-dimensional potential energy surface of the electronic (,round state of ZnH2 (X-1 Sigma(+)(g)) molecule is constructed front 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 ZnH2, ZnD2, 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 hand origins and the previous theoretical Values.