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Accurate ab initio-based analytical potential energy function for S2 (ã1Δg) via extrapolation to the complete basis set limit |
Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田), Song Yu-Zhi (宋玉志) |
College of Physics and Electronics, Shandong Normal University, Jinan 250014, China |
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Abstract The potential energy curves (PECs) of the first electronic excited state of S2 (ã1Δg) are calculated employing a multi-reference configuration interaction method with the Davidson correction in combination with a series of correlation-consistent basis sets from Dunning: aug-cc-pVXZ (X=T, Q, 5, 6). In order to obtain PECs with high accuracy, PECs calculated with aug-cc-pV(Q, 5)Z basis sets are extrapolated to the complete basis set limit. The resulting PECs are then fitted to the analytical potential energy function (APEF) using the extended Hartree-Fock approximate correlation energy method. By utilizing the fitted APEF, accurate and reliable spectroscopic parameters are obtained, which are consistent with both experimental and theoretical results. By solving the Schrödinger equation numerically with the APEFs obtained at the AV6Z and the extrapolated AV(Q, 5)Z level of theory, we calculate the complete set of vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants.
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Received: 11 July 2014
Revised: 08 August 2014
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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34.20.Cf
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(Interatomic potentials and forces)
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31.50.Df
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(Potential energy surfaces for excited electronic states)
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33.20.-t
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(Molecular spectra)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11304185 and 11074151). |
Corresponding Authors:
Song Yu-Zhi
E-mail: yzsong@sdnu.edu.cn
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Cite this article:
Zhang Lu-Lu (张路路), Gao Shou-Bao (高守宝), Meng Qing-Tian (孟庆田), Song Yu-Zhi (宋玉志) Accurate ab initio-based analytical potential energy function for S2 (ã1Δg) via extrapolation to the complete basis set limit 2015 Chin. Phys. B 24 013101
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[1] |
Huxtable R J 1986 Biochemistry of Sulphur (New York: Plenum Press)
|
[2] |
Denis P A 2005 Chem. Phys. Lett. 402 289
|
[3] |
Song Y Z and Varandas A J C 2011 J. Phys. Chem. A 115 5274
|
[4] |
Denis P A 2006 Chem. Phys. Lett. 422 434
|
[5] |
Zhou C L, Sendt K and Haynes B S 2008 J. Phys. Chem. A 112 3239
|
[6] |
Peterson K A, Lyons J R and Francisco J S 2006 J. Chem. Phys. 125 084314
|
[7] |
McCarthy M C, Thorwirth S, Gottlieb C A and Thaddeus P 2004 J. Am. Chem. Soc. 126 4096
|
[8] |
Graham J I 1910 Proc. R. Soc. London Ser. A 84 311
|
[9] |
Wayne F D, Davies P B and Thrush B A 1974 Mol. Phys. 28 989
|
[10] |
Pickett H M and Boyd T L 1979 J. Mol. Spectrosc. 75 53
|
[11] |
Wheeler M D, Newman S M and Orr-Ewinga A J 1998 J. Chem. Phys. 108 6594
|
[12] |
Wheeler M D, Newman S M, Orr-Ewing A J and Ashfold M N R 1998 J. Chem. Soc. Faraday Trans. 94 337
|
[13] |
Huber K P, Herzberg G 1979 Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure Vol. IV (Van Nostrand: Princeton)
|
[14] |
Swope WC, Lee Y P and Schaefer Ⅲ H F 1979 J. Chem. Phys. 70 947
|
[15] |
Theodorakopoulos G, Peyerimhoff S D and Buenker R J 1981 Chem. Phys. Lett. 81 413
|
[16] |
Mawhinney R C and Goddard J D 2003 Inorg. Chem. 42 6323
|
[17] |
Denis P A 2004 J. Phys. Chem. A 108 11092
|
[18] |
Xing W, Shi D H, Sun J F, Liu H and Zhu Z L 2013 Mol. Phys. 111 673
|
[19] |
Li A Y, Xie D Q, Dawes R, Jasper A W, Ma J Y and Guo H 2010 J. Chem. Phys. 133 144306
|
[20] |
Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
|
[21] |
Dunning T H 1989 J. Chem. Phys. 90 1007
|
[22] |
Woon D and Dunning T H 1993 J. Chem. Phys. 98 1358
|
[23] |
Varandas A J C 2007 J. Chem. Phys. 126 244105
|
[24] |
Varandas A J C and Silva J D 1992 J. Chem. Soc., Faraday Trans. 88 941
|
[25] |
Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259
|
[26] |
Liao J W and Yang C L 2014 Chin. Phys. B 23 073401
|
[27] |
Cao Y B, Yang C L, Wang M S and Ma X G 2013 Chin. Phys. B 22 123401
|
[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] |
Werner H J, Knowles P J, Knizia G, Manby F R, Schütz M and others, MOLPRO, version 2012.1, a package of ab initio programs; see http://www.molpro.net
|
[30] |
Song Y Z and Varandas A J C 2009 J. Chem. Phys. 130 134317
|
[31] |
Karton A and Martin J M L 2006 Theor. Chem. Acc. 115 330
|
[32] |
Varandas A J C 2000 J. Chem. Phys. 113 8880
|
[33] |
Le Roy R J 1973 Spec. Period. Rep. Chem. Soc. Mol. Spectrosc. 1 113
|
[34] |
Liu Y F, Jia Y, Shi D H and Sun J F 2011 J. Quant. Spectrosc. Radiat. Transfer 112 2296
|
[35] |
Zhai H S, Zhang X M and Liu Y F 2013 Commun. Comput. Chem. 1 351
|
[36] |
Chu T S, Zhang Y and Han K L 2006 Int. Rev. Phys. Chem. 25 201
|
[37] |
Le Roy R J 2002 LEVEL 7.5: A Computer Program for Solving the radial Schrödinger Equation for Bound and Quasibound levels, University of Waterloo Chemical Physics Report CP-655 (2002), available from http://leroy.uwaterloo.can/
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