Accurate calculation of the potential energy curve and spectroscopic parameters of X^2Σ^+ state of ^(12)Mg^1H  

作　　者：伍冬兰 谭彬 谢安东 闫冰 丁大军 

机构地区：[1]Institute of Atomic and Molecular Physics, Jilin University [2]College of Mathematics and Physics, Jinggangshan University [3]Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University

出　　处：《Chinese Physics B》2015年第4期170-174,共5页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(Grand Nos.11147158,91221301,and 11264020)

摘　　要：High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve （PEC） of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function （APEF） is also deduced from the calculated PEC using the Murrell-Sorbie （M-S） potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction （MRCI） method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve （PEC） of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function （APEF） is also deduced from the calculated PEC using the Murrell-Sorbie （M-S） potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.

关 键 词：multi-reference configuration interaction potential energy curve analytical potential energy function spectroscopic parameters 

分 类 号：O434.1[机械工程—光学工程]