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MRCI+Q study on spectroscopic parameters and molecular constants of X1Σ+ and A1Π electronic states of the SiSe molecule

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

MRCI+Q study on spectroscopic parameters and molecular constants of X1Σ+ and A1Π electronic states of the SiSe molecule

Xing Wei, Liu Hui, Shi De-Heng, Sun Jin-Feng, Zhu Zun-Lüe
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  • The potential energy curves (PECs) of X1Σ+ and A1Π electronic states of the SiSe molecule are calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q) with the correlation-consistent basis sets, aug-cc-pV5Z and aug-cc-pVQZ. In order to improve the quality of the PEC, the PEC is extrapolated to the complete basis set limit by the two-point total-energy extrapolation scheme; and the scalar relativistic correction is included. Scalar relativistic correction calculations are carried out using the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. The spectroscopic parameters (Te, De, Re, ωe, ωexe, ωeye, Be and αe) of two states are calculated. The spectroscopic results are compared in detail with those reported in the previous literature. Excellent agreement is found between the present spectroscopic results and the experimental ones. Using the PECs obtained by the MRCI+Q/Q5+DK calculations, the Bυ and Dυ are calculated for each vibrational state of each electronic state, and their values of the first 30 vibrational states are reported for X1Σ+ and A1Π states of 28Si80Se molecule when J=0. Comparison with the measurements demonstrates that the present vibrational manifolds are both reliable and accurate. They should be good predictions for the future experimental or theoretical research.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 10874064, 61077073), the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008 HASTIT008), the Program for Science and Technology of Henan Province, China (Grant No. 122300410303), and the Natural Science Foundation of Educational Bureau of Henan Province, China (Grant No. 2011C140002).
    [1]

    Barrow R F 1939 Proc. Phys. Sot. 51 267

    [2]

    Vago E E, Barrow R F 1946 Proc. Phys. Sot. 58 538

    [3]

    Vago E E, Barrow R F 1946 Nature 157 77

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    Hoeft J 1965 Z. Naturforsch. A 20 1122

    [5]

    Bosser G, Lebreton J, Marsigny L 1977 J. Chem. Phys. 77 13

    [6]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. 4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) p608

    [7]

    Lakshminarayana G, Shetty B J 1988 J. Mol. Spectrosc. 130 155

    [8]

    Lakshminarayana G, Shetty B J 1993 J. Mol. Spectrosc. 161 575

    [9]

    Giuliano B M, Bizzocchi L, Grabow J U 2008 J. Mol. Spectrosc. 251 261

    [10]

    Andrews L, Hassanzadeh P, Lanzisera D V, Brabson G D 1996 J. Phys. Chem. 100 16667

    [11]

    Chattopadhyaya S, Das K K 2003 Chem. Phys. Lett. 382 249

    [12]

    Jiao D S, Wang H Y 2009 J. Sichuan. Univ. (Nat. Sci. Ed.) 46 999

    [13]

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

    [14]

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

    [15]

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

    [16]

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

    [17]

    Mller T 2006 NIC Series 31 19

    [18]

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

    [19]

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

    [20]

    Hirata S, Yanai T, Jong W A, Nakajima T, Hirao K 2004 J. Chem. Phys. 120 3297

    [21]

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

    [22]

    Shi D H, Xing W, Zhang X N, Sun J F, Zhu Z L, Liu Y F 2011 Comput. Theor. Chem. 969 17

    [23]

    Shi D H, Xing W, Sun J F, Zhu Z L, Liu Y F 2011 Comput. Theor. Chem. 966 44

    [24]

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

    [25]

    Wang J M, Zhang L, Shi D H, Zhu Z L, Sun J F 2012 Acta Phys. Sin. 61 153105 (in Chinese) [王杰敏, 张蕾, 施德恒, 朱遵略, 孙金锋 2012 物理学报 61 153105]

    [26]

    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]

    [27]

    Xing W, Shi D H, Sun J F, Zhu Z L 2012 Int. J. Mol. Sci. 13 8189

    [28]

    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]

    [29]

    Liu H, Xing W, Shi D H, Sun J F, Zhu Z L 2012 Acta Phys. Sin. 61 203101 (in Chinese) [刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略 2012 物理学报 61 203101]

  • [1]

    Barrow R F 1939 Proc. Phys. Sot. 51 267

    [2]

    Vago E E, Barrow R F 1946 Proc. Phys. Sot. 58 538

    [3]

    Vago E E, Barrow R F 1946 Nature 157 77

    [4]

    Hoeft J 1965 Z. Naturforsch. A 20 1122

    [5]

    Bosser G, Lebreton J, Marsigny L 1977 J. Chem. Phys. 77 13

    [6]

    Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. 4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) p608

    [7]

    Lakshminarayana G, Shetty B J 1988 J. Mol. Spectrosc. 130 155

    [8]

    Lakshminarayana G, Shetty B J 1993 J. Mol. Spectrosc. 161 575

    [9]

    Giuliano B M, Bizzocchi L, Grabow J U 2008 J. Mol. Spectrosc. 251 261

    [10]

    Andrews L, Hassanzadeh P, Lanzisera D V, Brabson G D 1996 J. Phys. Chem. 100 16667

    [11]

    Chattopadhyaya S, Das K K 2003 Chem. Phys. Lett. 382 249

    [12]

    Jiao D S, Wang H Y 2009 J. Sichuan. Univ. (Nat. Sci. Ed.) 46 999

    [13]

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

    [14]

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

    [15]

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

    [16]

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

    [17]

    Mller T 2006 NIC Series 31 19

    [18]

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

    [19]

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

    [20]

    Hirata S, Yanai T, Jong W A, Nakajima T, Hirao K 2004 J. Chem. Phys. 120 3297

    [21]

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

    [22]

    Shi D H, Xing W, Zhang X N, Sun J F, Zhu Z L, Liu Y F 2011 Comput. Theor. Chem. 969 17

    [23]

    Shi D H, Xing W, Sun J F, Zhu Z L, Liu Y F 2011 Comput. Theor. Chem. 966 44

    [24]

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

    [25]

    Wang J M, Zhang L, Shi D H, Zhu Z L, Sun J F 2012 Acta Phys. Sin. 61 153105 (in Chinese) [王杰敏, 张蕾, 施德恒, 朱遵略, 孙金锋 2012 物理学报 61 153105]

    [26]

    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]

    [27]

    Xing W, Shi D H, Sun J F, Zhu Z L 2012 Int. J. Mol. Sci. 13 8189

    [28]

    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]

    [29]

    Liu H, Xing W, Shi D H, Sun J F, Zhu Z L 2012 Acta Phys. Sin. 61 203101 (in Chinese) [刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略 2012 物理学报 61 203101]

  • Citation:
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Publishing process
  • Received Date:  30 July 2012
  • Accepted Date:  25 September 2012
  • Published Online:  05 February 2013

MRCI+Q study on spectroscopic parameters and molecular constants of X1Σ+ and A1Π electronic states of the SiSe molecule

  • 1. College of Physics and Electronic Engineering, Xinyang NormalUniversity, 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 and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2008 HASTIT008), the Program for Science and Technology of Henan Province, China (Grant No. 122300410303), and the Natural Science Foundation of Educational Bureau of Henan Province, China (Grant No. 2011C140002).

Abstract: The potential energy curves (PECs) of X1Σ+ and A1Π electronic states of the SiSe molecule are calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (MRCI+Q) with the correlation-consistent basis sets, aug-cc-pV5Z and aug-cc-pVQZ. In order to improve the quality of the PEC, the PEC is extrapolated to the complete basis set limit by the two-point total-energy extrapolation scheme; and the scalar relativistic correction is included. Scalar relativistic correction calculations are carried out using the third-order Douglas-Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. The spectroscopic parameters (Te, De, Re, ωe, ωexe, ωeye, Be and αe) of two states are calculated. The spectroscopic results are compared in detail with those reported in the previous literature. Excellent agreement is found between the present spectroscopic results and the experimental ones. Using the PECs obtained by the MRCI+Q/Q5+DK calculations, the Bυ and Dυ are calculated for each vibrational state of each electronic state, and their values of the first 30 vibrational states are reported for X1Σ+ and A1Π states of 28Si80Se molecule when J=0. Comparison with the measurements demonstrates that the present vibrational manifolds are both reliable and accurate. They should be good predictions for the future experimental or theoretical research.

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