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

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

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

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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

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

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