Publication: Spectroscopic Properties of MgH2, MgD2 and MgHD Calculated from a New ab initio Potential Energy Surface

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Title	Spectroscopic Properties of MgH2, MgD2 and MgHD Calculated from a New ab initio Potential Energy Surface
Authors/Editors*	H. Li, R.J. Le Roy
Where published*	Journal of Physical Chemistry A
How published*	Journal
Year*	2007
Volume	111
Number
Pages	6248-6255
Publisher	American Chemical Society
Keywords
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Abstract	A three-dimensional potential energy surface for the ground electronic state of MgH2 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 MgH2 and MgD2 are in excellent agreement with recent experimental results: for four bands of MgH2 and one bands of MgD2 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.