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Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation

Xing Wei Liu Hui Shi De-Heng Sun Jin-Feng Zhu Zun-Lüe

Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation

Xing Wei, Liu Hui, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lüe
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  • The potential energy curve (PEC) of b4Σ- electronic state of the SO+ cation is calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q) for internuclear separations from 0.103 to 1.083 nm. The basis set used is a correlation- consistent aug-cc-pV5Z basis set. The spin-orbit coupling effect on the spectroscopic parameters is taken into account by the state interaction approach with the full Breit-Pauli operator with all-electron basis set, aug-cc-pCVTZ. To improve the quality of PEC and spin-orbit coupling constant, core-valence correlation and relativistic corrections are included. Core-valence correlation correction is calculated using a cc-pCVTZ basis set. Relativistic corrections are included by the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. At the MRCI+Q/aug-cc-pV5Z+CV+DK level, the spin-orbit coupling constant of the SO+ (b4Σ-1/2,3/2) is 1 cm-1 when the aug-cc-pCVTZ basis set is used for the spin-orbit coupling calculations The spectroscopic parameters are determined and compared with those reported in the literature. Excellent agreement is found between the present results and the measurements. The vibrational level G(v) inertial rotation constant Bv and centrifugal distortion constant Dv are predicted for each vibrational state of the b4Σ- electronic state by solving the ro-vibrational Schrödinger equation of nuclear motion using Numerov's method and those of the first 2 vibrational states are reported for the non-rotation SO+ cation. Comparison with the measurements demonstrates that the present vibrational manifolds are both reliable and accurate. They should be good predictions for future experimental or theoretical research.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064, 61077073), the Program for Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No. 2008 HASTIT008), the Program for Science & Technology of Henan Province in China (Grant No. 122300410303), and the Natural Science Foundation of Educational Bureau of Henan Province in China (Grant No. 2011C140002).
    [1]

    Woods R C 1988 Philos. Trans. R. Soc. Lond. A 324 141

    [2]

    Turner B E 1992 Astrophys. J. 396 L107

    [3]

    Turner B E 1994 Astrophys. J. 430 727

    [4]

    Turner B E 1996 Astrophys. J. 468 694

    [5]

    Marconi M L, Mendis D A, Mitchell D L, Lin R P, Korth A, Réme H 1991 Astrophys. J. 378 756

    [6]

    Kivelson M G, Khurana K K, Walker R J, Warnecke J, Russell C T, Linker J A, Southwood D J, Polanskey C 1996 Science. 274 396

    [7]

    Russell C T, Kivelson M G 2000 Science. 287 1998

    [8]

    Blanco-Cano X, Russell C T, Strangeway R J, Kivelson M G, Khurana K K 2001 Adv. Space Res. 28 1469

    [9]

    Houria A B, Lakhdar Z B, Hochlaf M 2006 J. Chem. Phys. 124 054313

    [10]

    Dyke J M, Golob L, Jonathan N, Morris A, Okuda M, Smith D J 1974 J. Chem. Soc. Faraday Trans. 270 1818

    [11]

    Tsuji M, Yamagiwa C, Endoh M, Nishimura Y 1980 Chem. Phys. Lett. 73 407

    [12]

    Murakami I, Tsuji M, Nishimura Y 1982 Chem. Phys. Lett. 92 131

    [13]

    Cossart D, Lavendy H, Robbe J M 1983 J. Mol. Spectrosc. 99 369

    [14]

    Coxon J A, Foster S C 1984 Mol. Spectrosc. 103 281

    [15]

    Hardwick J L, Luo Y, Winicur D H, Coxon J A 1984 Can. J. Phys. 62 1792

    [16]

    Milkman I W, Choi J C, Hardwick J L, Moseley J T 1987 J. Chem. Phys. 86 1679

    [17]

    Milkman I W, Choi J C, Hardwick J L, Moseley J T 1988 J. Mol. Spectrosc. 130 20

    [18]

    Dujardin G, Leach S 1981 J. Chem. Phys. 75 2521

    [19]

    Cosby P C 1984 J. Chem. Phys. 81 1102

    [20]

    Reddy R R, Reddy A S R 1986 J. Quant. Spectrosc. Radiat. Transf. 35 167

    [21]

    Norwood K, Ng C Y 1989 Chem. Phys. Lett. 156 145

    [22]

    Amano T, Warner H E 1991 J. Mol. Spectrosc. 146 519

    [23]

    Dyke J M, Haggerston D, Morris A, Stranges S, West J B, Wright T G, Wright A E 1997 J. Chem. Phys. 106 821

    [24]

    Li S, Zheng R, Huang G M, Duan C X 2008 J. Mol. Spectrosc. 252 22

    [25]

    Lam C S, Wang H L, Xu Y T, Lau K C, Ng C Y 2011 J. Chem. Phys. 134 144304

    [26]

    Chen J X, Deng L H, Shao X P, Chen Y, Zhang J L, Wu L, Chen Y Q, Yang X H 2009 Chem. Phys. Lett. 477 45

    [27]

    Klotz R, Marian C M, Peyerimhoff S D 1983 Chem. Phys. 76 367

    [28]

    Balaban A T, De Maré G R, Poirier R A 1989 J. Mol. Struct. Theochem 183 103

    [29]

    Ornellas F R, Borin A C 1998 J. Chem. Phys. 109 2202

    [30]

    Qian Q, Yang C L, Gao F, Zhang X Y 2007 Acta Phys. Sin. 56 4420 (in Chinese) [钱琪, 杨传路, 高峰, 张晓燕 2007 物理学报 56 4420]

    [31]

    Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037

    [32]

    Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215

    [33]

    Woon D E, Dunning T H 1995 J. Chem. Phys. 103 4572

    [34]

    Peterson K A, Dunning T H 2002 J. Chem. Phys. 117 10548

    [35]

    Shi D H, Li W T, Zhang X N, Sun J F, Liu Y F, Zhu Z L, Wang J M 2011 J. Mol. Spectrosc. 266 27

    [36]

    Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2011 J. Mol. Spectrosc. 269 143

    [37]

    Shi D H, Niu X H, Sun J F, Zhu Z L 2012 Acta Phys. Sin. 61 093105 (in Chinese) [施德恒, 牛相宏, 孙金锋, 朱遵略 2012 物理学报 61 093105]

    [38]

    Liu K, Bian W S 2008 J. Comput. Chem. 29 256

    [39]

    Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61

    [40]

    Richartz A, Buenker R J, Peyerimhoff S D 1978 Chem. Phys. 28 305

    [41]

    Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358

    [42]

    Dunning T H 1989 J. Chem. Phys. 90 1007

    [43]

    Krogh J W, Lindh R, Malmqvist P Å, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)

    [44]

    de Jong W A, Harrison R J, Dixon D A 2001 J. Chem. Phys. 11448

    [45]

    Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣纺 2010 物理学报 59 4556]

    [46]

    Yan B, Liu L L, Wei C L, Guo J, Zhang Y J 2011 Chin. Phys. B 20 043101

    [47]

    Wang J M, Feng H Q, Sun J F, Shi D H 2012 Chin. Phys. B 21 023102

    [48]

    Wang J M, Sun J F, Shi D H, Zhu Z L, Li W T 2012 Acta Phys. Sin. 61 063104 (in Chinese) [王杰敏, 孙金锋, 施德恒, 朱遵略, 李文涛 2012 物理学报 61 063104]

  • [1]

    Woods R C 1988 Philos. Trans. R. Soc. Lond. A 324 141

    [2]

    Turner B E 1992 Astrophys. J. 396 L107

    [3]

    Turner B E 1994 Astrophys. J. 430 727

    [4]

    Turner B E 1996 Astrophys. J. 468 694

    [5]

    Marconi M L, Mendis D A, Mitchell D L, Lin R P, Korth A, Réme H 1991 Astrophys. J. 378 756

    [6]

    Kivelson M G, Khurana K K, Walker R J, Warnecke J, Russell C T, Linker J A, Southwood D J, Polanskey C 1996 Science. 274 396

    [7]

    Russell C T, Kivelson M G 2000 Science. 287 1998

    [8]

    Blanco-Cano X, Russell C T, Strangeway R J, Kivelson M G, Khurana K K 2001 Adv. Space Res. 28 1469

    [9]

    Houria A B, Lakhdar Z B, Hochlaf M 2006 J. Chem. Phys. 124 054313

    [10]

    Dyke J M, Golob L, Jonathan N, Morris A, Okuda M, Smith D J 1974 J. Chem. Soc. Faraday Trans. 270 1818

    [11]

    Tsuji M, Yamagiwa C, Endoh M, Nishimura Y 1980 Chem. Phys. Lett. 73 407

    [12]

    Murakami I, Tsuji M, Nishimura Y 1982 Chem. Phys. Lett. 92 131

    [13]

    Cossart D, Lavendy H, Robbe J M 1983 J. Mol. Spectrosc. 99 369

    [14]

    Coxon J A, Foster S C 1984 Mol. Spectrosc. 103 281

    [15]

    Hardwick J L, Luo Y, Winicur D H, Coxon J A 1984 Can. J. Phys. 62 1792

    [16]

    Milkman I W, Choi J C, Hardwick J L, Moseley J T 1987 J. Chem. Phys. 86 1679

    [17]

    Milkman I W, Choi J C, Hardwick J L, Moseley J T 1988 J. Mol. Spectrosc. 130 20

    [18]

    Dujardin G, Leach S 1981 J. Chem. Phys. 75 2521

    [19]

    Cosby P C 1984 J. Chem. Phys. 81 1102

    [20]

    Reddy R R, Reddy A S R 1986 J. Quant. Spectrosc. Radiat. Transf. 35 167

    [21]

    Norwood K, Ng C Y 1989 Chem. Phys. Lett. 156 145

    [22]

    Amano T, Warner H E 1991 J. Mol. Spectrosc. 146 519

    [23]

    Dyke J M, Haggerston D, Morris A, Stranges S, West J B, Wright T G, Wright A E 1997 J. Chem. Phys. 106 821

    [24]

    Li S, Zheng R, Huang G M, Duan C X 2008 J. Mol. Spectrosc. 252 22

    [25]

    Lam C S, Wang H L, Xu Y T, Lau K C, Ng C Y 2011 J. Chem. Phys. 134 144304

    [26]

    Chen J X, Deng L H, Shao X P, Chen Y, Zhang J L, Wu L, Chen Y Q, Yang X H 2009 Chem. Phys. Lett. 477 45

    [27]

    Klotz R, Marian C M, Peyerimhoff S D 1983 Chem. Phys. 76 367

    [28]

    Balaban A T, De Maré G R, Poirier R A 1989 J. Mol. Struct. Theochem 183 103

    [29]

    Ornellas F R, Borin A C 1998 J. Chem. Phys. 109 2202

    [30]

    Qian Q, Yang C L, Gao F, Zhang X Y 2007 Acta Phys. Sin. 56 4420 (in Chinese) [钱琪, 杨传路, 高峰, 张晓燕 2007 物理学报 56 4420]

    [31]

    Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037

    [32]

    Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215

    [33]

    Woon D E, Dunning T H 1995 J. Chem. Phys. 103 4572

    [34]

    Peterson K A, Dunning T H 2002 J. Chem. Phys. 117 10548

    [35]

    Shi D H, Li W T, Zhang X N, Sun J F, Liu Y F, Zhu Z L, Wang J M 2011 J. Mol. Spectrosc. 266 27

    [36]

    Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2011 J. Mol. Spectrosc. 269 143

    [37]

    Shi D H, Niu X H, Sun J F, Zhu Z L 2012 Acta Phys. Sin. 61 093105 (in Chinese) [施德恒, 牛相宏, 孙金锋, 朱遵略 2012 物理学报 61 093105]

    [38]

    Liu K, Bian W S 2008 J. Comput. Chem. 29 256

    [39]

    Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61

    [40]

    Richartz A, Buenker R J, Peyerimhoff S D 1978 Chem. Phys. 28 305

    [41]

    Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358

    [42]

    Dunning T H 1989 J. Chem. Phys. 90 1007

    [43]

    Krogh J W, Lindh R, Malmqvist P Å, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)

    [44]

    de Jong W A, Harrison R J, Dixon D A 2001 J. Chem. Phys. 11448

    [45]

    Chen H J, Cheng X L, Tang H Y, Wang Q W, Su X F 2010 Acta Phys. Sin. 59 4556 (in Chinese) [陈恒杰, 程新路, 唐海燕, 王全武, 苏欣纺 2010 物理学报 59 4556]

    [46]

    Yan B, Liu L L, Wei C L, Guo J, Zhang Y J 2011 Chin. Phys. B 20 043101

    [47]

    Wang J M, Feng H Q, Sun J F, Shi D H 2012 Chin. Phys. B 21 023102

    [48]

    Wang J M, Sun J F, Shi D H, Zhu Z L, Li W T 2012 Acta Phys. Sin. 61 063104 (in Chinese) [王杰敏, 孙金锋, 施德恒, 朱遵略, 李文涛 2012 物理学报 61 063104]

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  • Received Date:  28 April 2012
  • Accepted Date:  10 July 2012
  • Published Online:  05 December 2012

Investigations on spectroscopic parameters and molecular constants of SO+ (b4∑-) cation

  • 1. College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;
  • 2. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064, 61077073), the Program for Science & Technology Innovation Talents in Universities of Henan Province in China (Grant No. 2008 HASTIT008), the Program for Science & Technology of Henan Province in China (Grant No. 122300410303), and the Natural Science Foundation of Educational Bureau of Henan Province in China (Grant No. 2011C140002).

Abstract: The potential energy curve (PEC) of b4Σ- electronic state of the SO+ cation is calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q) for internuclear separations from 0.103 to 1.083 nm. The basis set used is a correlation- consistent aug-cc-pV5Z basis set. The spin-orbit coupling effect on the spectroscopic parameters is taken into account by the state interaction approach with the full Breit-Pauli operator with all-electron basis set, aug-cc-pCVTZ. To improve the quality of PEC and spin-orbit coupling constant, core-valence correlation and relativistic corrections are included. Core-valence correlation correction is calculated using a cc-pCVTZ basis set. Relativistic corrections are included by the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. At the MRCI+Q/aug-cc-pV5Z+CV+DK level, the spin-orbit coupling constant of the SO+ (b4Σ-1/2,3/2) is 1 cm-1 when the aug-cc-pCVTZ basis set is used for the spin-orbit coupling calculations The spectroscopic parameters are determined and compared with those reported in the literature. Excellent agreement is found between the present results and the measurements. The vibrational level G(v) inertial rotation constant Bv and centrifugal distortion constant Dv are predicted for each vibrational state of the b4Σ- electronic state by solving the ro-vibrational Schrödinger equation of nuclear motion using Numerov's method and those of the first 2 vibrational states are reported for the non-rotation SO+ cation. Comparison with the measurements demonstrates that the present vibrational manifolds are both reliable and accurate. They should be good predictions for future experimental or theoretical research.

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