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Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule |
| Ming-Jie Wan(万明杰)1, Cheng-Guo Jin(金成国)1, You Yu(虞游)2, Duo-Hui Huang(黄多辉)1,3, Ju-Xiang Shao(邵菊香)1,3 |
1 Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China;
2 College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;
3 School of Physics and Electronic Engineering, Yibin University, Yibin 644007, China |
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Abstract An ab initio calculations on the ground and low-lying excited states (X2Σ+, 22Σ+, 32Σ+, 14Π, 24Π, 14Σ+, 24Σ+, and 34Σ+) of KBe molecule have been performed using multireference configuration interaction (MRCI) plus Davidson corrections (MRCI+Q) approach with all electron basis set aug-cc-pCV5Z-DK for Be and def2-AQZVPP-JKFI for K. The 32Σ+, 14Π, 24Π, 14Σ+, 24Σ+, and 34Σ+ states are investigated for the first time. Inner shell electron correlations are computed on the potential energy curves (PECs) calculations. The spectroscopic and molecular parameters are also predicted. In addition, The transition properties including transition dipole moment, Franck-Condon factors qv'v'', Einstein coefficients Av'v'', and the radiative lifetimes τv' for the 22Σ+-X2Σ+, 32Σ+-X2Σ+, and 24Π-14Π transitions are predicted at the same time.
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Received: 13 October 2016
Revised: 19 December 2016
Accepted manuscript online:
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PACS:
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31.15.A-
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(Ab initio calculations)
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31.15.V-
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(Electron correlation calculations for atoms, ions and molecules)
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33.15.-e
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(Properties of molecules)
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33.70.Ca
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(Oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11647075), the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No. 14ZB0284), and the Scientific Research Key Project of Yibin University, China (Grant No. 2013QD09). |
Corresponding Authors:
Ming-Jie Wan
E-mail: wanmingjie1983@sina.com
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Cite this article:
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) Potential energy curves, transition dipole moments, and radiative lifetimes of KBe molecule 2017 Chin. Phys. B 26 033101
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| [1] |
Jones K M, Tiesinga E, Lett P D and Julienne P S 2006 Rev. Mod. Phys. 78 483
|
| [2] |
Wang D, Qi J, Stone M F, Nikolayeva O, Wang H, Hattaway B, Gensemer S D, Gould P L, Eyler E E and Stwalley W C 2004 Phys. Rev. Lett. 93 243005
|
| [3] |
Takasu Y, Komori K, Honda K, Kumakura M, Yabuzaki T and Takahashi Y 2004 Phys. Rev. Lett. 93 123202
|
| [4] |
Kitagawa M, Enomoto K, Kasa K, Takahashi Y, Ciurylo R, Naidon P and Julienne P S 2008 Phys. Rev. A 77 012719
|
| [5] |
Nemitz N, Baumer F, Münchow F, Tassy S and Görlitz A 2009 Phys. Rev. A 79 061403
|
| [6] |
Kerman A J, Sage J M, Sanis S, Bergeman T and Demille D 2004 Phys. Rev. Lett. 92 033004
|
| [7] |
Kerman A J, Sage J M, Sanis S, Bergeman T and Demille D 2004 Phys. Rev. Lett. 92 153001
|
| [8] |
Lane I C 2012 Phys. Chem. Chem. Phys. 14 15078
|
| [9] |
Augustovičová L and Soldán P 2012 J. Chem. Phys. 136 084311
|
| [10] |
Guérout R, Aymar M and Dulieu O 2010 Phys. Rev. A 82 042508
|
| [11] |
Gopakumar G, Abe M, Kajita M and Hada M 2011 Phys. Rev. A 84 062514
|
| [12] |
Chen K, Yang C L, Wang M S, Ma X G and Liu W W 2012 Spectrochim. Acta A 99 57
|
| [13] |
Bauschlicher Jr., C.W., Langhoff S R and Partridge H 1992 J. Chem. Phys. 96 1240
|
| [14] |
Svetlana K, Alexander P, Maria L, Jacek K and Paul S J 2011 J. Chem. Phys. 135 164108
|
| [15] |
Pablo J B and Friedrich G 2002 Mol. Phys. 100 1681
|
| [16] |
Xiao K L, Yang C L, Wang M S, Ma X G and Liu W W 2013 J. Quant. Spectrosc. Radiat. Transf. 129 8
|
| [17] |
Bruna P J and Grein F 2002 Mol. Phys. 100 1681
|
| [18] |
Xiao K L, Yang C L, Wang M S, Ma X G and Liu W W 2013 J. Chem. Phys. 139 074305
|
| [19] |
You Y, Yang C L, Wang M S, Ma X G, Liu W W and Wang L Z 2015 J. Quant. Spectrosc. Radiat. Transf. 165 56
|
| [20] |
Tohme S N and Korek M 2013 Chem. Phys. 410 37
|
| [21] |
Gopakumar G, Abe M, Das B P, Hada M and Hirao K 2010 J. Chem. Phys. 133 124317
|
| [22] |
Zhang P, Sadeghpour H R and Dalgarno A 2010 J. Chem. Phys. 133 044306
|
| [23] |
Wan M J, Shao J X, Gao Y F, Huang D H, Yang J S, Cao Q L, Jin C G and Wang F H 2015 J. Chem. Phys. 143 024302
|
| [24] |
Wan M J, Shao J X, Huang D H, Jin C G, Yu Y and Wang F H 2015 Phys. Chem. Chem. Phys. 17 26731
|
| [25] |
Wan M J, Huang D H, Shao J X, Yu Y, Li S and Li Y Y 2015 J. Chem. Phys. 143 164312
|
| [26] |
Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
|
| [27] |
Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
|
| [28] |
Li R, Wei C L, Sun Q X, Sun E P, Jin M X, Xu H F and Yan B 2013 Chin. Phys. B 22 123103
|
| [29] |
Zhu Z L, Qiao H, Lang J H and Sun J F 2013 Chin. Phys. B 22 103102
|
| [30] |
Wang J M, Feng H Q, Sun J F and Shi D H 2012 Chin. Phys. B 21 023102
|
| [31] |
Liu X J, Miao F J, Li R, Zha C H, Li Q N and Yan B 2015 Acta Phys. Sin. 64 123101 (in Chinese)
|
| [32] |
Xing W, Liu H, Shi D H, Sun J F and Zhu Z L 2016 Acta Phys. Sin. 65 033102 (in Chinese)
|
| [33] |
Werner H J, Knowles P J, Lindh R, et al. MOLPRO, version 2010.1 http:www.molpro.net
|
| [34] |
Knowles P J and Werner H J 1985 J. Chem. Phys. 82 5053
|
| [35] |
Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259
|
| [36] |
Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
|
| [37] |
Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
|
| [38] |
Prascher B, Woon D E, Peterson K A, Dunning Jr. T H and Wilson A K 2011 Theor. Chem. Acc. 128 69
|
| [39] |
Weigend F 2008 J. Comput. Chem. 29 167
|
| [40] |
Roy R J Le. LEVEL 8.0: A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels. Chemical Physics Research Report CP-663 (University of Waterloo, 2007)
|
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