搜索

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

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

引用本文:
Citation:

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
PDF
导出引用
  • 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.
    [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]

  • [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]

  • [1] 邢伟, 李胜周, 孙金锋, 曹旭, 朱遵略, 李文涛, 李悦毅, 白春旭. AlH分子10个Λ-S态和26个Ω态光谱性质的理论研究. 物理学报, 2023, 72(16): 163101. doi: 10.7498/aps.72.20230615
    [2] 邢伟, 李胜周, 孙金锋, 李文涛, 朱遵略, 刘锋. BH分子8个Λ-S态和23个Ω态光谱性质的理论研究. 物理学报, 2022, 71(10): 103101. doi: 10.7498/aps.71.20220038
    [3] 高峰, 张红, 张常哲, 赵文丽, 孟庆田. SiH+(X1Σ+)的势能曲线、光谱常数、振转能级和自旋-轨道耦合理论研究. 物理学报, 2021, 70(15): 153301. doi: 10.7498/aps.70.20210450
    [4] 李晨曦, 郭迎春, 王兵兵. O2分子B3u-态势能曲线的从头计算. 物理学报, 2017, 66(10): 103101. doi: 10.7498/aps.66.103101
    [5] 黄多辉, 万明杰, 王藩侯, 杨俊升, 曹启龙, 王金花. GeS分子基态和低激发态的势能曲线与光谱性质. 物理学报, 2016, 65(6): 063102. doi: 10.7498/aps.65.063102
    [6] 刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略. BCl分子X1Σ+, a3Π和A1Π态的光谱性质. 物理学报, 2014, 63(12): 123102. doi: 10.7498/aps.63.123102
    [7] 黄多辉, 王藩侯, 杨俊升, 万明杰, 曹启龙, 杨明超. SnO分子的X1Σ+, a3Π和A1Π态的势能曲线与光谱性质. 物理学报, 2014, 63(8): 083102. doi: 10.7498/aps.63.083102
    [8] 郭雨薇, 张晓美, 刘彦磊, 刘玉芳. BP+基态和激发态的势能曲线和光谱性质的研究. 物理学报, 2013, 62(19): 193301. doi: 10.7498/aps.62.193301
    [9] 陈恒杰. LiAl分子基态、激发态势能曲线和振动能级. 物理学报, 2013, 62(8): 083301. doi: 10.7498/aps.62.083301
    [10] 李松, 韩立波, 陈善俊, 段传喜. SN-分子离子的势能函数和光谱常数研究. 物理学报, 2013, 62(11): 113102. doi: 10.7498/aps.62.113102
    [11] 刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略. PS自由基X2Π态的势能曲线和光谱性质. 物理学报, 2013, 62(20): 203104. doi: 10.7498/aps.62.203104
    [12] 邢伟, 刘慧, 施德恒, 孙金锋, 朱遵略. MRCI+Q理论研究SiSe分子X1Σ+和A1Π电子态的光谱常数和分子常数. 物理学报, 2013, 62(4): 043101. doi: 10.7498/aps.62.043101
    [13] 朱遵略, 郎建华, 乔浩. SF分子基态及低激发态势能函数与光谱常数的研究. 物理学报, 2013, 62(16): 163103. doi: 10.7498/aps.62.163103
    [14] 邢伟, 刘慧, 施德恒, 孙金锋, 朱遵略. SO+离子b4∑-态光谱常数和分子常数研究. 物理学报, 2012, 61(24): 243102. doi: 10.7498/aps.61.243102
    [15] 施德恒, 牛相宏, 孙金锋, 朱遵略. BF自由基X1+和a3态光谱常数和分子常数研究. 物理学报, 2012, 61(9): 093105. doi: 10.7498/aps.61.093105
    [16] 王杰敏, 孙金锋, 施德恒, 朱遵略, 李文涛. PH, PD和PT分子常数理论研究. 物理学报, 2012, 61(6): 063104. doi: 10.7498/aps.61.063104
    [17] 王杰敏, 孙金锋. 采用多参考组态相互作用方法研究AsN( X1 + )自由基的光谱常数与分子常数. 物理学报, 2011, 60(12): 123103. doi: 10.7498/aps.60.123103
    [18] 刘慧, 施德恒, 孙金锋, 朱遵略. MRCI方法研究CSe(X1Σ+)自由基的光谱常数和分子常数. 物理学报, 2011, 60(6): 063101. doi: 10.7498/aps.60.063101
    [19] 王新强, 杨传路, 苏涛, 王美山. BH分子基态和激发态解析势能函数和光谱性质. 物理学报, 2009, 58(10): 6873-6878. doi: 10.7498/aps.58.6873
    [20] 钱 琪, 杨传路, 高 峰, 张晓燕. 多参考组态相互作用方法计算研究XOn(X=S, Cl;n=0,±1)的解析势能函数和光谱常数. 物理学报, 2007, 56(8): 4420-4427. doi: 10.7498/aps.56.4420
计量
  • 文章访问数:  7456
  • PDF下载量:  724
  • 被引次数: 0
出版历程
  • 收稿日期:  2010-04-28
  • 修回日期:  2010-06-01
  • 刊出日期:  2011-02-05

/

返回文章
返回