| ATOMIC AND MOLECULAR PHYSICS |
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Examination of Potential Energy Curves of CFCl by Multi-reference Configuration Interaction Method |
| SUN Er-Ping1**, LIU Qi-Xin1, REN Ting-Qi1, SHAN Shi-Min2, XU Hai-Feng2, YAN Bing2 |
1College of Electronic, Communication and Physics, Shandong University of Science and Technology, Qingdao 266590
2Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012
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| Cite this article: |
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SUN Er-Ping, LIU Qi-Xin, REN Ting-Qi et al 2015 Chin. Phys. Lett. 32 123101 |
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Abstract We give a detailed examination of potential energy curves of the singlet and triplet states of CFCl correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi-reference configuration interaction/cc-pV(T+d)Z level with the other two geometric parameters fixed at the X? state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
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Received: 27 August 2015
Published: 05 January 2016
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| PACS: |
31.15.ac
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(High-precision calculations for few-electron (or few-body) atomic systems)
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31.15.ae
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(Electronic structure and bonding characteristics)
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31.15.ag
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(Excitation energies and lifetimes; oscillator strengths)
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[1] Molina M J, Molina L T and Kolb C E 1996 Annu. Rev. Phys. Chem. 47 327
[2] Wayne R P 1993 Chemistry of Atmospheres (New York: Oxford University Press)
[3] Bacskay G B 2010 J. Phys. Chem. A 114 8625
[4] Kable S H, Reid S A and Sears T J 2009 Int. Rev. Phys. Chem. 28 435
[5] Standard J M, Steidl R J, Beecher M C and Quandt R W 2011 J. Phys. Chem. A 115 1243
[6] Sun E, Li R, Sun Q, Wei C, Xu H and Yan B 2012 J. Phys. Chem. A 116 10435
[7] Sun E, Lv H, Shi D, Wei C, Xu H and Yan B 2014 J. Phys. Chem. A 118 2447
[8] Sun E, Zhang J, Li R, Sun Q, Wei C, Xu H and Yan B 2014 Int. J. Quantum Chem. 114 66
[9] Bacskay G B 2014 Theor. Chem. Acc. 133 1474
[10] Bacskay G B 2015 Mol. Phys. 113 1608
[11] Schwartz R L, Davico G E, Ramond T M and Lineberger W C 1999 J. Phys. Chem. A 103 8213
[12] Hajgató B, Nguyen M T H, Veszprémi T and Nguyen M T 2000 Phys. Chem. Chem. Phys. 2 5041
[13] Knepp P T, Scalley C K, Bacskay G B and Kable S H 1998 J. Chem. Phys. 109 2220
[14] Knepp P T and Kable S H 1999 J. Chem. Phys. 110 11789
[15] Truscott B S, Elliott N L and Western C M 2009 J. Chem. Phys. 130 234301
[16] Guss J S, Votava O and Kable S H 2001 J. Chem. Phys. 115 11118
[17] Fan H, Mukarakate C, Deselnicu M, Tao C and Reid S A 2005 J. Chem. Phys. 123 014314
[18] Fan H, Ionescu I, Xin J and Reid S A 2004 J. Chem. Phys. 121 8869
[19] Ionescu I, Fan H, Ionescu E and Reid S A 2004 J. Chem. Phys. 121 8874
[20] Lin C S, Chen Y E and Chang B C 2004 J. Chem. Phys. 121 4164
[21] Chang B C, Guss J and Sears T J 2003 J. Mol. Spectrosc. 219 136
[22] Shin S K and Park S M 2011 Bull. Korean Chem. Soc. 32 905
[23] Richmond C, Tao C, Mukarakate C, Fan H, Nauta K, Schmidt T W, Kable S H and Reid S A 2008 J. Phys. Chem. A 112 11355
[24] Richmond C, Tao C, Mukarakate C, Dawes R, Brown E C, Kable S H and Reid S A 2011 J. Chem. Phys. 135 104316
[25] Tao C, Richmond C, Mukarakate C, Dawes R, Kable S H and Reid S A 2011 J. Chem. Phys. 135 104315
[26] Tao C and Reid S A 2007 J. Chem. Phys. 126 051105
[27] Shin S K and Dagdigian P J 2008 J. Chem. Phys. 128 064309
[28] Morley G P, Felder P and Huber J R 1994 Chem. Phys. Lett. 219 195
[29] Shin S K and Dagdigian P J 2006 J. Chem. Phys. 125 133317
[30] Shin S K and Dagdigian P J 2006 Phys. Chem. Chem. Phys. 8 3446
[31] Shin S K and Dagdigian P J 2008 J. Chem. Phys. 128 154322
[32] Shin S K and Dagdigian P J 2007 J. Chem. Phys. 126 134302
[33] Werner H J, Knowles P J, Lindh R et al 2012 MOLPRO a Package of ab initio Programs
[34] Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
[35] Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
[36] Langhoff S R and Davidson E R 1974 Int. J. Quantum Chem. 8 61
[37] Dunning T H Jr 1989 J. Chem. Phys. 90 1007
[38] Sendt K, Schmidt T W and Bacskay G B 2000 Int. J. Quantum Chem. 76 297
[39] Bialski M and Grein F 1976 J. Mol. Spectrosc. 61 321
[40] Xing W, Liu H, Shi D H, Sun J F, Zhu Z L and Lv S X 2015 Acta Phys. Sin. 64 153101 (in Chinese) |
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