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The potential energy curves (PECs) of CS+(X2Σ+) and CS+(A2Π) have been investigated using the full valence complete active space self-consistent field (CASSCF) method through the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach over the internuclear separation range from 0.05 to 0.60 nm. In the present calculations, the basis sets for S and C are both aug-cc-pV6Z. The spectroscopic parameters of three main isotopes (12C32S+, 12C33S+, 12C34S+) have been determined. The present D0, De, Re, ωe, ωeχe, αe and Be for 12C32S+(X2Σ+) are 6.4694 eV, 6.5542 eV, 0.14975 nm, 1371.89 cm-1, 7.5746 cm-1, 0.006481 cm-1 and 0.8616 cm-1, respectively; and those for CS+(A2Π) are 4.8460 eV, 4.9084 eV, 0.16449 nm, 1009.31 cm-1, 6.4970 cm-1, 0.006110 cm-1 and 0.7134 cm-1, respectively, which have been compared with those of previous results reported in the literature. And the comparison shows that the present results and the experimental results are in excellent agreement with each other. With the PECs of CS+(X2Σ+) and CS+(A2Π) determined here, the vibrational states for each electronic state are determined when the rotational quantum number J equals zero (J = 0). For the first 30 vibrational states, the vibrational level G(υ), inertial rotation constant Bυ and centrifugal distortion constant Dυ for 12C32S+(X2Σ+) and 12C32S+(A2Π) are evaluated when J = 0, which are in good accordance with the available RKR data.
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Keywords:
- isotope identification /
- potential energy curve /
- spectroscopic parameter /
- molecular constant
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[2] Thaddeus P, Guelin M, Linke R A 1981 Astrophys. J. Lett., Ed . 246 L41
[3] Saito S, Kawaguchi K, Yamamoto S, Ohishi M, Suzuki H, Kaifu N 1987 Astrophys. J., Lett. Ed. 317 L115
[4] Bell M B, Avery L W, Feldman P A 1993 Astrophys. J. Lett. 417 L37
[5] Gauyacq D, Horani M 1978 Can. J. Phys. 56 587
[6] Jonathan N, Morris A, Okuda M, Smith D J, Ross K J 1972 Chem. Phys. Lett. 13 334
[7] King G H, Kroto H W, Suffolk R J 1972 Chem. Phys. Lett. 13 457
[8] Frost D C, Lee S T, McDowell C A 1972 Chem. Phys. Lett. 17 153
[9] List H S, Linke R A 1975 Astrophys. J. 196 709
[10] Coxon J A, Marcoux P J, Setser D W 1976 Chem. Phys. 17 403
[11] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure. (Vol.4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company) p184
[12] Tsuji M, Obase H, Nishimura Y 1980 J. Chem. Phys. 73 2575
[13] Tsuji M, Obase H, Matsuo M, Endoh M, Nishimura Y 1980 Chem. Phys. 50 195
[14] Erman P, Larsson M 1981 Physica Scripta 23 1052
[15] Obase H, Tsuji M, Nishimura Y 1981 Chem. Phys. 57 89
[16] Horani M, Vervloet M 1992 Astron. Astrophys. 256 683
[17] Cossart D, Horani M, Vervloet M 1993 Am. Inst. Phys. Conf. Proc. 312 367
[18] Coppens P, Drowart J 1995 Chem. Phys. Lett. 243 108
[19] Turner B E 1996 Astrophys. J. 468 694
[20] Liu Y, Liu H, Gao H, Duan C, Hamilton P A, Davies P B 2000 Chem. Phys. Lett. 317 181
[21] Liu Y, Duan C, Liu J, Wu L, Xu C, Chen Y, Hamilton P A, Davies P B 2002 J. Chem. Phys. 116 9768
[22] Larsson M 1985 Chem. Phys. Lett. 117 331
[23] Midda S, Das A K 2003 Eur. Phys. J. D 27 109
[24] Honjou N 2006 Chem. Phys. 324 413
[25] Honjou N 2008 Chem. Phys. 344 128
[26] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[27] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[28] Werner H J, Knowles P J, Lindh R, Manby F R, Schütz 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, K?ppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflüger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 Molpro, version 2008.1, a package of ab initio programs
[29] Peterson K A, Kendall R A, Dunning T H 1993 J. Chem. Phys. 99 1930
[30] Woon D E, Dunning T H 1993 J. Chem. Phys. 99 1914
[31] Dunning T H 1989 J. Chem. Phys. 90 1007
[32] Wang X Q, Yang C L, Su T, Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese)[王新强、杨传路、苏 涛、王美山 2009 物理学报 58 6837]
[33] Bai F J, Yang C L, Qian Q, Zhang L 2009 Chin. Phys. B 18 549
[34] Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053
[35] Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259
[36] Krogh J W, Lindh R, Malmqvist P , Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)
[37] Shi D H, Zhang X N, Sun J F, Zhu Z L 2010 Chin. Phys. B 19 013501
[38] Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Acta Phys. Sin. 58 5329 (in Chinese)[施德恒、张金平、孙金峰、刘玉芳、朱遵略 2009 物理学报 58 5329]
[39] Zhang X N, Shi D H, Zhang J P, Zhu Z L, Sun J F 2010 Chin. Phys. B 19 053401
[40] Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Acta Phys. Sin. 58 7646 (in Chinese)[施德恒、张金平、孙金峰、刘玉芳、朱遵略 2009 物理学报 58 7646]
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[1] Penzias A A, Solomon P M, Wilson R W, Jefferts K H 1971 Astrophys. J., Lett. Ed . 168 L53
[2] Thaddeus P, Guelin M, Linke R A 1981 Astrophys. J. Lett., Ed . 246 L41
[3] Saito S, Kawaguchi K, Yamamoto S, Ohishi M, Suzuki H, Kaifu N 1987 Astrophys. J., Lett. Ed. 317 L115
[4] Bell M B, Avery L W, Feldman P A 1993 Astrophys. J. Lett. 417 L37
[5] Gauyacq D, Horani M 1978 Can. J. Phys. 56 587
[6] Jonathan N, Morris A, Okuda M, Smith D J, Ross K J 1972 Chem. Phys. Lett. 13 334
[7] King G H, Kroto H W, Suffolk R J 1972 Chem. Phys. Lett. 13 457
[8] Frost D C, Lee S T, McDowell C A 1972 Chem. Phys. Lett. 17 153
[9] List H S, Linke R A 1975 Astrophys. J. 196 709
[10] Coxon J A, Marcoux P J, Setser D W 1976 Chem. Phys. 17 403
[11] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure. (Vol.4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company) p184
[12] Tsuji M, Obase H, Nishimura Y 1980 J. Chem. Phys. 73 2575
[13] Tsuji M, Obase H, Matsuo M, Endoh M, Nishimura Y 1980 Chem. Phys. 50 195
[14] Erman P, Larsson M 1981 Physica Scripta 23 1052
[15] Obase H, Tsuji M, Nishimura Y 1981 Chem. Phys. 57 89
[16] Horani M, Vervloet M 1992 Astron. Astrophys. 256 683
[17] Cossart D, Horani M, Vervloet M 1993 Am. Inst. Phys. Conf. Proc. 312 367
[18] Coppens P, Drowart J 1995 Chem. Phys. Lett. 243 108
[19] Turner B E 1996 Astrophys. J. 468 694
[20] Liu Y, Liu H, Gao H, Duan C, Hamilton P A, Davies P B 2000 Chem. Phys. Lett. 317 181
[21] Liu Y, Duan C, Liu J, Wu L, Xu C, Chen Y, Hamilton P A, Davies P B 2002 J. Chem. Phys. 116 9768
[22] Larsson M 1985 Chem. Phys. Lett. 117 331
[23] Midda S, Das A K 2003 Eur. Phys. J. D 27 109
[24] Honjou N 2006 Chem. Phys. 324 413
[25] Honjou N 2008 Chem. Phys. 344 128
[26] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[27] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[28] Werner H J, Knowles P J, Lindh R, Manby F R, Schütz 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, K?ppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflüger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 Molpro, version 2008.1, a package of ab initio programs
[29] Peterson K A, Kendall R A, Dunning T H 1993 J. Chem. Phys. 99 1930
[30] Woon D E, Dunning T H 1993 J. Chem. Phys. 99 1914
[31] Dunning T H 1989 J. Chem. Phys. 90 1007
[32] Wang X Q, Yang C L, Su T, Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese)[王新强、杨传路、苏 涛、王美山 2009 物理学报 58 6837]
[33] Bai F J, Yang C L, Qian Q, Zhang L 2009 Chin. Phys. B 18 549
[34] Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053
[35] Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259
[36] Krogh J W, Lindh R, Malmqvist P , Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)
[37] Shi D H, Zhang X N, Sun J F, Zhu Z L 2010 Chin. Phys. B 19 013501
[38] Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Acta Phys. Sin. 58 5329 (in Chinese)[施德恒、张金平、孙金峰、刘玉芳、朱遵略 2009 物理学报 58 5329]
[39] Zhang X N, Shi D H, Zhang J P, Zhu Z L, Sun J F 2010 Chin. Phys. B 19 053401
[40] Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Acta Phys. Sin. 58 7646 (in Chinese)[施德恒、张金平、孙金峰、刘玉芳、朱遵略 2009 物理学报 58 7646]
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