| ATOMIC AND MOLECULAR PHYSICS |
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A Precise Description of the Electronic Structures and Spin-Allowed Transition Properties of PF and Its Cation: All-Electron Configuration-Interaction Investigations Including Relativistic Effect |
| LI Qi-Nan1, ZHAO Shu-Tao2, ZHANG Xiao-Mei3,4, LUO Wang1, LI Rui1**, YAN Bing3,4** |
1Department of Physics, College of Science, Qiqihar University, Qiqihar 161006
2School of Physics and Electronic Science, Fuyang Normal College, Fuyang 236037
3Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012
4Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun 130012
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| Cite this article: |
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LI Qi-Nan, ZHAO Shu-Tao, ZHANG Xiao-Mei et al 2015 Chin. Phys. Lett. 32 073103 |
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Abstract The electronic structures of PF and PF+ are calculated with the high-level configuration interaction method. To improve the precision of calculations, the spin-orbit coupling effect, the scalar relativistic effect, and the Davidson correction(+Q) are also considered. The spectroscopic parameters of bound states are derived by the electronic structures of PF and PF+, which are in good accordance with the measurements. The transition dipole moments of spin-allowed transitions are evaluated, and the radiative lifetimes of several Λ–S states of PF and PF+ are obtained.
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Received: 02 April 2015
Published: 30 July 2015
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| PACS: |
31.50.Df
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(Potential energy surfaces for excited electronic states)
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31.15.aj
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(Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure)
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31.15.ag
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(Excitation energies and lifetimes; oscillator strengths)
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[1] Nguyen M T 1986 Mol. Phys. 59 547
[2] Yu L and Bian W S 2012 J. Chem. Phys. 137 014313
[3] Zhao Y and Setser D W 1994 J. Phys. Chem. 98 9723
[4] Zhao Y and Setser D W 1995 J. Chem. Soc. Faraday Trans. 91 2979
[5] Butcher V, Dyke J M, Lewis A E, Morris A and Ridha A 1988 J. Chem. Soc. Faraday Trans. 2 Mol. Chem. Phys. 84 299
[6] Alvey M D and Yates J T 1988 J. Am. Chem. Soc. 110 1782
[7] Jackson G J, Lüdecke J, Woodruff D P, Chan A S Y, Singh N K, McCombie J, Jones R G, Cowie B C C and Formoso V 1999 Surf. Sci. 441 515
[8] Douglas A E and Frackowiak M 1962 Can. J. Phys. 40 832
[9] Yamada C, Chang M C and Hirota E 1987 J. Chem. Phys. 86 3804
[10] Roychowdhury U K, Naxakis S, Coxon J A, Richards D S, Cao D Z and Setser D W 1987 Chem. Phys. 118 427
[11] Nizamov B and Setser D W 2001 J. Mol. Spectrosc. 206 53
[12] Nizamov B and Setser D W 2002 J. Phys. Chem. A 106 8239
[13] Berkowitz J, Greene J P, Foropoulos Jr J and Neskovi? O M 1984 J. Chem. Phys. 81 6166
[14] De Brouckère G 2000 Chem. Phys. 262 229
[15] De Brouckère G 2001 Chem. Phys. 264 163
[16] Kim G S and Hirst D M 1995 Mol. Phys. 85 463
[17] Minaev B F 2007 Russ. Chem. Rev. 76 1059
[18] Li R, Yan B, Zhao S T, Guo Q Q, Lian K Y, Tian C J and Pan S F 2008 Chin. Phys. Lett. 25 1644
[19] Li X, Minaev B, ?gren H and Tian H 2011 J. Phys. Chem. C 115 20724
[20] Li R, Zhang X M, Jin M X, Xu H F and Yan B 2014 Chin. Phys. B 23 053101
[21] Werner H J, Knowles P J, Knizia G et al 2010 MOLPRO: a Package of ab initio Programs
[22] Le Roy R J 2007 LEVEL 8. 0: a Computer Program for Solving the Radial Schr?dinger Equation for Bound and Quasibound Levels (University of Waterloo, Chemical Physics Research Report CP-663)
[23] Dunning T H 1989 J. Chem. Phys. 90 1007
[24] Woon D E and Dunning T H 1993 J. Chem. Phys. 98 1358
[25] Peterson K A and Dunning T H 2002 J. Chem. Phys. 117 10548
[26] Werner H J and Knowles P J 1985 J. Chem. Phys. 82 5053
[27] Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259
[28] Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
[29] Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
[30] Langhoff S R and Davidson E R 1974 Int. J. Quantum Chem. 8 61
[31] Douglas M and Kroll N M 1974 Ann. Phys. 82 89
[32] Hess B A 1986 Phys. Rev. A 33 3742
[33] Berning A, Schweizer M, Werner H J, Knowles P J and Palmieri P 2000 Mol. Phys. 98 1823
[34] Latifzadeh L and Balasubramanian K 1995 Chem. Phys. Lett. 243 243
[35] Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV, Constants of Diatomic Molecules (New York: Van Nostrand-Reinhold)
[36] Chase M W Jr 1998 NIST-JANAF ThermoChem. Tables 4th edn/Journal of Physical Chemistry Reference Data Monograph 9 (New York: American Institute of Physics) |
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