Please wait a minute...
Chin. Phys. B, 2015, Vol. 24(4): 043401    DOI: 10.1088/1674-1056/24/4/043401
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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
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.
Keywords:  multi-reference configuration interaction      potential energy curve      analytical potential energy function      spectroscopic parameters  
Received:  15 October 2014      Revised:  21 November 2014      Accepted manuscript online: 
PACS:  34.20.Cf (Interatomic potentials and forces)  
  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)  
Fund: Project supported by the National Natural Science Foundation of China (Grand Nos. 11147158, 91221301, and 11264020)
Corresponding Authors:  Yan Bing, Ding Da-Jun     E-mail:  yanbing@jlu.edu.cn;djund@jlu.edu.cn

Cite this article: 

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 2015 Chin. Phys. B 24 043401

[1] Fowler A 1907 Mon. Not. R. Astron. Soc. 67 530
[2] Skory S, Weck P F, Stancil P C and Kirby K 2003 Astrophys. J. Suppl. Series 148 599
[3] Shayesteh A, Henderson R D E, Le Roy R J and Bernath P F 2007 J. Phys. Chem. A 111 12495
[4] Leopold K R, Zink L R, Evenson K M, Jennings D A and Mizushima M 1986 J. Chem. Phys. 84 1935
[5] Lemoine B, Demuynck K, Destombes J L and Davies P B 1988 J. Chem. Phys. 89 673
[6] Shayesteh A, Appadoo D R T, Gordon I, Le Roy R J and Bernath P F 2004 J. Chem. Phys. 120 10002
[7] Bruna P J and Grein F 2003 Phys. Chem. Chem. Phys. 5 3140
[8] Mestdagh J M, Pujo P, Soep B and Spiegelman F 2009 Chem. Phys. Lett. 471 22
[9] Mostafanejad M and Shayesteh A 2012 Chem. Phys. Lett. 551 13
[10] Henderson R D E, Shayesteh A, Tao J, Haugen C C, Bernath P F and Le Roy R J 2013 J. Phys. Chem. A 117 13373
[11] Cao Y B, Yang C L, Wang M S and Ma X G 2013 Chin. Phys. B 22 123401
[12] Liu X Y, Yang C L, Wang M S, Ma X G and Liu W W 2012 Comput. Theor. Chem. 979 44
[13] Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L, Ma H and Yang X D 2008 Chin. Phys. B 17 3678
[14] Wu D L, Cheng X L, Yang X D, Xie A D, Ruan W, Yu X G and Wan H J 2007 Chin. Phys. 16 1290
[15] Wu D L, Xie A D, Yu X G and Wan H J 2012 Chin. Phys. B 21 043103
[16] Werner H J, Knowles P J, Lindh R, Manby F R, Schütz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflüger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M and Wolf A 2010 MOLPRO, version 2010.1, a package of ab initio programs
[17] Werner H J and Knowles P J 1985 J. Chem. Phys. 82 5053
[18] Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259
[19] Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
[20] Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
[21] Langhoff S R and Davidson E R 1974 Int. J. Quantum Chem. 8 61
[22] Li R, Zhang X M, Jin M X, Yan B and Xu H F 2014 Phys. Lett. 594 6
[23] Shi D H, Liu Q L, Sun J F and Zhu Z L 2014 Mol. Biomol. Spectros. 122 571
[24] Li R, Zhai Z, Zhang X M, Jin M X, Xu H F and Yan B 2014 Chem. Phys. Lett. 599 51
[25] Liao J W and Yang C L 2014 Chin. Phys. B 23 073401
[26] Liu H, Feng H Q, Sun J F, Shi D H, Li W T and Zhu Z L 2013 Acta Phys. Sin. 62 013105 (in Chinese)
[27] Woon D E and Dunning T H 1995 J. Chem. Phys. 103 4572
[28] Douglas M and Kroll N M 1974 Ann. Phys. 82 89
[29] Hess B A 1986 Phys. Rev. A 33 3742
[30] Woon D E and Dunning T H 1993 J. Chem. Phys. 98 1358
[31] Wilson A K, Woon D E, Peterson K A and Dunning T H 1999 J. Chem. Phys. 110 7667
[32] Müller T 2006 NIC Series 31 19
[33] Le Roy R J 2007 LEVEL 8.0
[34] Murrell J N, Carter S, Farantos S C, Huxley P and Varandas J C 1984 Molecular Potential Energy Functions (Chichester: John Wiley & Sons)
[35] Yang X, Yan B, Xu H F, Zhu R H, Zhang M X and Ding D J 2013 Chem. Phys. Lett. 577 22
[36] Wang S, Yu J K, Ding D J and Sun C C 2007 Theor. Chem. Accounts 118 337
[37] Zhu Z H and Yu H G 1997 Molecular Structure and Potential Energy Function (Beijing: Science Press)
[38] Shayesteh A and Bernath P F 2011 J. Chem. Phys. 135 094308
[39] Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV (New York: Van Nostrand Reinhold Company)
[40] Saxon R P, Kirby K and Liu B1978 J. Chem. Phys. 69 5301
[41] Guitou M, Spielfiedel A and Feautrier N 2010 Chem. Phys. Lett. 488 145
[1] Spectroscopic study of B2Σ+–X1 2Π1/2 transition of electron electric dipole moment candidate PbF
Ben Chen(陈犇), Yi-Ni Chen(陈旖旎), Jia-Nuan Pan(潘佳煖), Jian-Ping Yin(印建平), and Hai-Ling Wang(汪海玲). Chin. Phys. B, 2022, 31(9): 093301.
[2] Theoretical study on the transition properties of AlF
Yun-Guang Zhang(张云光), Ling-Ling Ji(吉玲玲), Ru Cai(蔡茹),Cong-Ying Zhang(张聪颖), and Jian-Gang Xu(徐建刚). Chin. Phys. B, 2022, 31(5): 053101.
[3] Highly accurate theoretical study on spectroscopic properties of SH including spin-orbit coupling
Shu-Tao Zhao(赵书涛), Xin-Peng Liu(刘鑫鹏), Rui Li(李瑞), Hui-Jie Guo(国慧杰), and Bing Yan(闫冰). Chin. Phys. B, 2021, 30(7): 073104.
[4] Configuration interaction study on low-lying states of AlCl molecule
Xiao-Ying Ren(任笑影), Zhi-Yu Xiao(肖志宇), Yong Liu(刘勇), and Bing Yan(闫冰). Chin. Phys. B, 2021, 30(5): 053101.
[5] Exploration and elaboration of photo-induced proton transfer dynamical mechanism for novel 2-[1,3]dithian-2-yl-6-(7aH-indol-2-yl)-phenol sensor
Lei Xu(许磊), Tian-Jie Zhang(张天杰), Qiao-Li Zhang(张巧丽), Da-Peng Yang(杨大鹏). Chin. Phys. B, 2020, 29(5): 053102.
[6] Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound
Guang Yang(杨光)†, Kaifeng Chen(陈凯锋), Gang Wang(王岗), and Dapeng Yang(杨大鹏). Chin. Phys. B, 2020, 29(10): 103103.
[7] Low-lying electronic states of aluminum monoiodide
Xiang Yuan(袁翔), Shuang Yin(阴爽), Yi Lian(连艺), Pei-Yuan Yan(颜培源), Hai-Feng Xu(徐海峰), Bing Yan(闫冰). Chin. Phys. B, 2019, 28(4): 043101.
[8] Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations
Huifang Zhao(赵慧芳), Chaofan Sun(孙朝范), Xiaochun Liu(刘晓春), Hang Yin(尹航), Ying Shi(石英). Chin. Phys. B, 2019, 28(1): 018201.
[9] Diffusion Monte Carlo calculations on LaB molecule
Nagat Elkahwagy, Atif Ismail, S M A Maize, K R Mahmoud. Chin. Phys. B, 2018, 27(9): 093102.
[10] Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule
Ming-Jie Wan(万明杰), Cheng-Guo Jin(金成国), You Yu(虞游), Duo-Hui Huang(黄多辉), Ju-Xiang Shao(邵菊香). Chin. Phys. B, 2017, 26(3): 033101.
[11] MRCI+Q study of the low-lying electronic states of CdF including spin—orbit coupling
Shu-Tao Zhao(赵书涛), Bing Yan(闫冰), Rui Li(李瑞), Shan Wu(武山), Qiu-Ling Wang(王秋玲). Chin. Phys. B, 2017, 26(2): 023105.
[12] Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state
Song Li(李松), Shan-Jun Chen(陈善俊), Yan Chen(陈艳), Peng Chen(陈朋). Chin. Phys. B, 2016, 25(3): 033101.
[13] Low-lying electronic states of CuN calculated by MRCI method
Shu-Dong Zhang(张树东), Chao Liu(刘超). Chin. Phys. B, 2016, 25(10): 103103.
[14] Globally accurate ab initio based potential energy surface of H2O+(X4A")
Song Yu-Zhi (宋玉志), Zhang Yuan (张媛), Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田). Chin. Phys. B, 2015, 24(6): 063101.
[15] Accurate ab initio-based analytical potential energy function for S21Δg) via extrapolation to the complete basis set limit
Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田), Song Yu-Zhi (宋玉志). Chin. Phys. B, 2015, 24(1): 013101.
No Suggested Reading articles found!