jp072510m_si_003.txt (12.69 kB)

Download file# Spectroscopic Properties of MgH_{2}, MgD_{2}, and MgHD Calculated from a New ab Initio
Potential Energy Surface

dataset

posted on 19.07.2007, 00:00 by Hui Li, Robert J. Le RoyA three-dimensional potential energy surface for the ground electronic state of MgH

_{2}has been constructed from 9030 symmetry-unique ab initio points calculated using the icMRCI+Q method with aug-cc-pVnZ basis sets for*n*= 3, 4, and 5, with core-electron correlation calculated at the MR-ACPF level of theory using cc-pCVnZ basis sets, with both calculations being extrapolated to the complete basis set limit. Calculated spectroscopic constants of MgH_{2}and MgD_{2}are in excellent agreement with recent experimental results: for four bands of MgH_{2}and one band of MgD_{2}the root-mean-square (rms) band origin discrepancies were only 0.44 and 0.06 cm^{-1}, respectively, and the rms relative discrepancies in the inertial rotational constants (*B*_{[}_{v}_{]}) were only 0.0196% and 0.0058%, respectively. Spectroscopic constants for MgHD were predicted using the same potential surface.