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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Spectroscopic Properties of MgH2, MgD2, and MgHD Calculated from a New ab Initio Potential Energy Surface
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Spectroscopic Properties of MgH2, MgD2, and MgHD Calculated from a New ab Initio Potential Energy Surface

机译：从新的从头算势能面计算的MgH2，MgD2和MgHD的光谱性质

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摘要

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 band 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 (Z_[nu]) were only 0.0196% and 0.0058%, respectively. Spectroscopic constants for MgHD were predicted using the same potential surface.
机译：MgH2的基态电子态的三维势能面是由使用icMRCI + Q方法计算的9030个对称唯一的ab起始点构造而成的，其中aug-cc-pVnZ基组的n = 3,4和5，使用cc-pCVnZ基集在理论MR-ACPF级别上计算出的核电子相关性，两种计算都外推到完整的基集极限。 MgH2和MgD2的光谱常数与最近的实验结果非常吻合：对于四个MgH2谱带和一个MgD2谱带，均方根（rms）谱带起源差异仅为0.44和0.06 cm〜（-1），惯性旋转常数（rms）的均方根相对误差分别仅为0.0196％和0.0058％。使用相同的潜在表面预测MgHD的光谱常数。

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