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用MRCI方法研究CS+同位素离子X2Σ+和A2Π态的光谱常数与分子常数

刘慧 邢伟 施德恒 朱遵略 孙金锋

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用MRCI方法研究CS+同位素离子X2Σ+和A2Π态的光谱常数与分子常数

刘慧, 邢伟, 施德恒, 朱遵略, 孙金锋

Study on spectroscopic parameters and molecular constants of CS+(X2Σ+) and CS+(A2Π) by MRCI

Liu Hui, Xing Wei, Shi De-Heng, Zhu Zun-Lue, Sun Jin-Feng
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  • 利用内收缩多参考组态相互作用方法和价态范围内的最大相关一致基aug-cc-pV6Z, 在0.05—0.60 nm的核间距范围内计算了CS+离子X2Σ+和A2Π态的势能曲线. 利用CS+离子的势能曲线并在同位素质量修正的基础上, 拟合出了X2Σ+和A2Π态的同位素离子1
    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.
    • 基金项目: 国家自然科学基金(批准号: 10874064,60777012),河南省高校科技创新人才支持计划(批准号: 2008HAST IT008),河南省教育厅自然科学研究计划(批准号:2010B140013)资助的课题.
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    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

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    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

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    Frost D C, Lee S T, McDowell C A 1972 Chem. Phys. Lett. 17 153

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    List H S, Linke R A 1975 Astrophys. J. 196 709

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    Coxon J A, Marcoux P J, Setser D W 1976 Chem. Phys. 17 403

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    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure. (Vol.4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company) p184

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    Tsuji M, Obase H, Nishimura Y 1980 J. Chem. Phys. 73 2575

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    Tsuji M, Obase H, Matsuo M, Endoh M, Nishimura Y 1980 Chem. Phys. 50 195

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    Erman P, Larsson M 1981 Physica Scripta 23 1052

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    Obase H, Tsuji M, Nishimura Y 1981 Chem. Phys. 57 89

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    Horani M, Vervloet M 1992 Astron. Astrophys. 256 683

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    Cossart D, Horani M, Vervloet M 1993 Am. Inst. Phys. Conf. Proc. 312 367

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    Coppens P, Drowart J 1995 Chem. Phys. Lett. 243 108

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    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

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    Midda S, Das A K 2003 Eur. Phys. J. D 27 109

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    Honjou N 2006 Chem. Phys. 324 413

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    Honjou N 2008 Chem. Phys. 344 128

    [26]

    Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803

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    Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514

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    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

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    Woon D E, Dunning T H 1993 J. Chem. Phys. 99 1914

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    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]

  • [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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  • 收稿日期:  2010-04-28
  • 修回日期:  2010-06-01
  • 刊出日期:  2011-02-05

用MRCI方法研究CS+同位素离子X2Σ+和A2Π态的光谱常数与分子常数

  • 1. (1)河南师范大学物理与信息工程学院,新乡 453007; (2)信阳师范学院物理电子工程学院,信阳 464000
    基金项目: 国家自然科学基金(批准号: 10874064,60777012),河南省高校科技创新人才支持计划(批准号: 2008HAST IT008),河南省教育厅自然科学研究计划(批准号:2010B140013)资助的课题.

摘要: 利用内收缩多参考组态相互作用方法和价态范围内的最大相关一致基aug-cc-pV6Z, 在0.05—0.60 nm的核间距范围内计算了CS+离子X2Σ+和A2Π态的势能曲线. 利用CS+离子的势能曲线并在同位素质量修正的基础上, 拟合出了X2Σ+和A2Π态的同位素离子1

English Abstract

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