Accurate calculation of the potential energy curve and spectroscopic parameters of X2Σ+ state of 12Mg1H

doi:10.1088/1674-1056/24/4/043401

›› 2015, Vol. 24 ›› Issue (4): 43401-043401.doi: 10.1088/1674-1056/24/4/043401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Accurate calculation of the potential energy curve and spectroscopic parameters of X²Σ⁺ state of ¹²Mg¹H

伍冬兰^{a c}, 谭彬^c, 谢安东^c, 闫冰^{a b}, 丁大军^{a b}

a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
b Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China;
c College of Mathematics and Physics, Jinggangshan University, Ji'an 343009, China

收稿日期:2014-10-15 修回日期:2014-11-21 出版日期:2015-04-05 发布日期:2015-04-05
基金资助:
Project supported by the National Natural Science Foundation of China (Grand Nos. 11147158, 91221301, and 11264020)

Accurate calculation of the potential energy curve and spectroscopic parameters of X²Σ⁺ state of ¹²Mg¹H

Wu Dong-Lan (伍冬兰)^{a c}, Tan Bin (谭彬)^c, Xie An-Dong (谢安东)^c, Yan Bing (闫冰)^{a b}, Ding Da-Jun (丁大军)^{a b}

a Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
b Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012, China;
c College of Mathematics and Physics, Jinggangshan University, Ji'an 343009, China

Received:2014-10-15 Revised:2014-11-21 Online:2015-04-05 Published:2015-04-05
Contact: Yan Bing, Ding Da-Jun E-mail:yanbing@jlu.edu.cn;djund@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grand Nos. 11147158, 91221301, and 11264020)

摘要/Abstract

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.

关键词: multi-reference configuration interaction, potential energy curve, analytical potential energy function, spectroscopic parameters

Abstract: 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.

Key words: multi-reference configuration interaction, potential energy curve, analytical potential energy function, spectroscopic parameters

中图分类号: (Interatomic potentials and forces)

34.20.Cf

31.15.aj (Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure) 31.50.Df (Potential energy surfaces for excited electronic states) 33.20.-t (Molecular spectra)

伍冬兰, 谭彬, 谢安东, 闫冰, 丁大军. Accurate calculation of the potential energy curve and spectroscopic parameters of X²Σ⁺ state of ¹²Mg¹H[J]. , 2015, 24(4): 43401-043401.

Wu Dong-Lan (伍冬兰), Tan Bin (谭彬), Xie An-Dong (谢安东), Yan Bing (闫冰), Ding Da-Jun (丁大军). Accurate calculation of the potential energy curve and spectroscopic parameters of X²Σ⁺ state of ¹²Mg¹H[J]. Chin. Phys. B, 2015, 24(4): 43401-043401.

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Accurate calculation of the potential energy curve and spectroscopic parameters of X²Σ⁺ state of ¹²Mg¹H

Accurate calculation of the potential energy curve and spectroscopic parameters of X²Σ⁺ state of ¹²Mg¹H

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