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Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule |
Wang Jie-Min(王杰敏)a)†, Feng Heng-Qiang(冯恒强)a), Sun Jin-Feng(孙金锋)a)b), and Shi De-Heng(施德恒)b) |
a. Department of Physics & Electronic Information, Luoyang Normal College, Luoyang 471022, China;
b. College of Physics & Information Engineering, Henan Normal University, Xinxiang 453007, China |
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Abstract The potential energy curves (PECs) of three low-lying electronic states (X1Σg+, w3Δu, and W1Δu)of P2 molecule are investigated using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the correlation-consistent basis set in the valence range. The PECs of the electronic states involved are modified by the Davidson correction and extrapolated to the complete basis set (CBS) limit. With these PECs, the spectroscopic parameters of the three electronic states are determined and compared in detail with the experimental data. The comparison shows that excellent agreement exists between the present results and the available experimental data. The complete vibrational states are computed for the w3Δu, and W1Δu electronic states when the rotational quantum number J equals zero and the vibrational level G(v), the inertial rotation constant Bv, and the centrifugal distortion constant Dv of the first 30 vibrational states are reported, which accord well with the experimental data. The present results show that the two-point extrapolation scheme can obviously improve the quality of spectroscopic parameters and molecular constants.
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Received: 10 July 2011
Revised: 24 July 2011
Accepted manuscript online:
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PACS:
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31.50.-x
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(Potential energy surfaces)
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34.20.-b
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(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
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31.15.A
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33.15.Mt
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(Rotation, vibration, and vibration-rotation constants)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064 and 60777012), the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2010HASTIT022), and the Program for Science & Technology of Henan Province, China (Grant No. 092300410189). |
Corresponding Authors:
Wang Jie-Min,wangjiemin_1980@163.com
E-mail: wangjiemin_1980@163.com
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Cite this article:
Wang Jie-Min(王杰敏), Feng Heng-Qiang(冯恒强), Sun Jin-Feng(孙金锋), and Shi De-Heng(施德恒) Investigations of spectroscopic parameters and molecular constants for X1Σg+, w3Δu, and W1Δu electronic states of P2 molecule 2012 Chin. Phys. B 21 023102
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[1] |
Donnelly V M and Karlicek R F 1982 J. Appl. Phys. 53 6399
|
[2] |
Howe J D, Puyuelo P, Ashfold M N R and Western C M 1993 J. Chem. Soc. Faraday Trans. 89 2337
|
[3] |
Brion J and Malicet J 1976 J. Phys. B 9 2097
|
[4] |
Carroll P K and Nulty A T 1980 J. Mol. Spectrosc. 79 62
|
[5] |
Marais E 1946 J. Phys. Rev. 70 499
|
[6] |
Marais E J and Verleger H 1950 Phys. Rev. 80 429
|
[7] |
Douglas A E and Suryanarayana Rao K 1958 Can. J. Phys. 36 565
|
[8] |
Creutzberg F 1966 Can. J. Phys. 44 1583
|
[9] |
Mrozowski S and Santaram C 1967 J. Opt. Soc. Am. 57 522
|
[10] |
Brion J, Malicet J and Guenebaut H 1974 Can. J. Phys. 52 2143
|
[11] |
Brion J, Malicet J and Guenebaut H 1976 Can. J. Phys. 54 362
|
[12] |
Brion J, Malicet J and Merienne-Lafore M F 1977 Can. J. Phys. 55 68
|
[13] |
Amiot C, Effantin C and D'incan J 1978 J. Mol. Spectrosc. 72 189
|
[14] |
Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure, Vol. 4, Constants of Diatomic Molecules (New York: van Nostrand Reinhold)
|
[15] |
Wu L, Zheng L J, Kaniki K, Chen Y Q and Yang X H 2007 Chin. Phys. Lett. 24 90
|
[16] |
Lakshman S V J and Rao T V R 1971 J. Phys. B 4 269 and references therein
|
[17] |
Boyd D B and Lipscomb W N 1967 J. Chem. Phys. 46 910
|
[18] |
Mulliken R S and Liu B 1971 J. Am. Chem. Soc. 93 6738
|
[19] |
Osman R, Coffey P and van Wazer J R 1976 Inorg. Chem. 15 287
|
[20] |
Nagy-Felsobuki E and Peel J B Aust. 1978 J. Chem. 31 2571
|
[21] |
Wedig U, Stoll H and Preuss H 1981 Chem. Phys. 61 117
|
[22] |
Peterson K A and Dunning T H 2002 J. Chem. Phys. 117 10548
|
[23] |
Muniz E P and Jorge F E 2006 Int. J. Quantum Chem. 106 943
|
[24] |
Mclean A D, Liu B and Chandler G S 1984 J. Chem. Phys. 80 5130
|
[25] |
Ahlrichs R, Brode S and Ehrhardt C 1985 J. Am. Chem. Soc. 107 7260
|
[26] |
Yilmaz H 1992 J. Mol. Struct. 257 285
|
[27] |
Raghavachari K, Haddon R C and Binkley J S 1985 Chem. Phys. Lett. 122 219
|
[28] |
Jones R O and Hohl D 1990 J. Chem. Phys. 92 6710
|
[29] |
Widmark P O, Persson B J andRoos B O 1991 Theor. Chim. Acta 79 419
|
[30] |
Woon D E and Dunning T H 1994 J. Chem. Phys. 101 8877
|
[31] |
de Brouckère G, Feller D and Brion J 1994 J. Phys. B 27 1657
|
[32] |
Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
|
[33] |
Shi D H, Zhang J P, Sun J F, Liu Y F and Zhu Z L 2009 Acta Phys. Sin. 58 5329 (in Chinese)
|
[34] |
Wang J M, Sun J F and Shi D H 2010 Chin. Phys. B 19 113404
|
[35] |
Zhang X N, Shi D H, Sun J F and Zhu Z L 2010 Chin. Phys. B 19 013501
|
[36] |
Wang X Q, Yang C L, Su T and Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese)
|
[37] |
Shi D H, Liu H, Sun J F, Zhu Z L and Liu Y F 2011 J. Mol. Spectrosc. 269 143
|
[38] |
Shi D H, Liu H, Sun J F, Zhu Z L and Liu Y F 2011 J. Quantum Spectrosc. Radiat. Transf. 112 2567
|
[39] |
Müller T, Dallos M, Lischka H, Dubrovay Z and Szalay P G 2001 Theor. Chem. Acc. 15 227
|
[40] |
Werner H J, Knowles P J, Lindh R, Manby F R, Sch黷z 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, Pfl黦er K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M and Wolf A 2008 MOLPRO, version 2008.1, a package of ab initio programs
|
[41] |
Karlström G, Lindh R, Malmqvist P AA, Roos B O, Ryde U, Veryazov V, Widmark P O, Cossi M, Schimmelpfennig B, Neogrady P and Seijo L 2003 Comp. Mater. Sci. 28 222
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