Molecule opacities of X~2Σ~+, A~2Π, and B~2Σ~+ states of CS~+
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摘要
Carbon sulfide cation(CS~+) plays a dominant role in some astrophysical atmosphere environments. In this work, the rovibrational transition lines are computed for the lowest three electronic states, in which the internally contracted multireference configuration interaction approach(MRCI) with Davison size-extensivity correction(+Q) is employed to calculate the potential curves and dipole moments, and then the vibrational energies and spectroscopic constants are extracted. The Frank–Condon factors are calculated for the bands of X~2~+Σ~+–A~2Π and X~2Σ~+–B~2Σ~+systems, and the band of X~2Σ~+–A~2Π is in good agreement with the available experimental results. Transition dipole moments and the radiative lifetimes of the low-lying three states are evaluated. The opacities of the CS~+ molecule are computed at different temperatures under the pressure of 100 atms. It is found that as temperature increases, the band systems associated with different transitions for the three states become dim because of the increased population on the vibrational states and excited electronic states at high temperature.
Carbon sulfide cation(CS~+) plays a dominant role in some astrophysical atmosphere environments. In this work, the rovibrational transition lines are computed for the lowest three electronic states, in which the internally contracted multireference configuration interaction approach(MRCI) with Davison size-extensivity correction(+Q) is employed to calculate the potential curves and dipole moments, and then the vibrational energies and spectroscopic constants are extracted. The Frank–Condon factors are calculated for the bands of X~2~+Σ~+–A~2Π and X~2Σ~+–B~2Σ~+systems, and the band of X~2Σ~+–A~2Π is in good agreement with the available experimental results. Transition dipole moments and the radiative lifetimes of the low-lying three states are evaluated. The opacities of the CS~+ molecule are computed at different temperatures under the pressure of 100 atms. It is found that as temperature increases, the band systems associated with different transitions for the three states become dim because of the increased population on the vibrational states and excited electronic states at high temperature.
Carbon sulfide cation(CS~+) plays a dominant role in some astrophysical atmosphere environments. In this work, the rovibrational transition lines are computed for the lowest three electronic states, in which the internally contracted multireference configuration interaction approach(MRCI) with Davison size-extensivity correction(+Q) is employed to calculate the potential curves and dipole moments, and then the vibrational energies and spectroscopic constants are extracted. The Frank–Condon factors are calculated for the bands of X~2~+Σ~+–A~2Π and X~2Σ~+–B~2Σ~+systems, and the band of X~2Σ~+–A~2Π is in good agreement with the available experimental results. Transition dipole moments and the radiative lifetimes of the low-lying three states are evaluated. The opacities of the CS~+ molecule are computed at different temperatures under the pressure of 100 atms. It is found that as temperature increases, the band systems associated with different transitions for the three states become dim because of the increased population on the vibrational states and excited electronic states at high temperature.
引文
[1]Penzias A A,Solomon P M,Wilson R W and Jefferts K H 1971 Astrophys.J.Lett.Ed.168 L53
[2]Thaddeus P,Guelin M and Linke R A 1981 Astrophys.J.Lett.Ed.246L41
[3]Saito S,Kawaguchi K,Yamamoto S,Ohishi M,Suzuki H and Kaifu N1987 Astrophys.J.Lett.Ed.317 L115
[4]Yamamoto S,Saito S,Kawaguchi K,Kaifu N,Suzuki H and Ohishi M1987 Astrophys.J.Lett.Ed.317 L119
[5]Bell M B,Avery L W and Feldman P A 1993 Astrophys.J.Lett.417L37
[6]Ferlet R,Roueff E,Czarny J and Felenbok P 1986 Astron.Astrophys.168 259
[7]Wang L,Yang C L,Wang M S,Ma X G and Liu W W 2011 Comput.Theor.Chem.976 94
[8]Larsson M 1985 Chem.Phys.Lett.117 331
[9]Honjou N 2008 Chem.Phys.344 128
[10]Chenel A,Mangaud E,Justum Y,Talbi D,Bacchus-Montabonel MC and Desouter-Lecomte M 2010 J.Phys.B:At.Mol.Opt.Phys.43245701
[11]Kaur R and Dhilip Kumar T J 2016 Chem.Phys.479 36
[12]Li R,Wei C L,Sun Q X,Sun E P,Jin M X,Xu H F and Yan B 2013Chin.Phys.B 22 123103
[13]Coxon J A,Marcoux P J and Setser D W 1976 Chem.Phys.17 403
[14]Tsuji M,Obase H and Nishimura Y 1980 J.Chem.Phys.73 2575
[15]Cossart D,Horani M and Vervloet M 1993 Am.Inst.Phys.Conf.Proc.312367
[16]Liu Y Y,Duan C X,Liu J J,Wu L,Xu C X,Chen Y Q,Hamiltion P Aand Davies P B 2002 J.Chem.Phys.116 9768
[17]Li C L,Deng L H,Zhang Y,Yang X H and Chen Y Q 2010 J.Mol.Spectrosc.264 75
[18]Frost D C,Lee S T and McDowell C A 1972 Chem.Phys.Lett.17 153
[19]Honjou N 2006 Chem.Phys.324 413
[20]Bl¨ocker J H,Reinsch E A,Rosmus P,Werner H J and Knowles P J1990 Chem.Phys.147 99
[21]Werner H J,Knowles P J,Knizia G,et al.2010 MOLPRO:a Package of ab initio Programs
[22]Kendall R A,Dunning T H and Harrison R J 1992 J.Chem.Phys.966796
[23]Peterson K A and Dunning T H 2002 J.Chem.Phys.117 10548
[24]Woon D E and Dunning T H 1993 J.Chem.Phys.98 1358
[25]Knowles P J and Werner H J 1985 Chem.Phys.Lett.115 259
[26]Werner H and Knowles P J 1985 J.Chem.Phys.82 5053
[27]Langhoff S R and Davidson E R 1974 Int.J.Quantum.Chem.8 61
[28]Knowles P J and Werner H J 1988 Chem.Phys.Lett.145 514
[29]Werner H J and Knowles P J 1988 J.Chem.Phys.89 5803
[30]Douglas M and Kroll N M 1974 Ann.Phys.82 89
[31]Hess B A 1986 Phys.Rev.A.33 3742
[32]Le Roy R J 2002 LEVEL 7.5:a Computer Program for Solving the Radial Schr¨odinger Equation for Bound and Quasibound Levels(University of Waterloo,Chemical Physics Research Report CP-655)
[33]Herzberg G 1950 Molecular Spectra and Molecular Structure,Spectra of Diatomic Molecules(New York:Van Nostrand Reinhold)
[34]Dulick M,Bauschlicher C W,Burrows A,Sharp C M,Ram R S and Bernath P 2003 Astrophys.J.594 651
[35]Xu X S,Dai A Q,Peng Y G,Wu Y and Wang J G 2018 J.Quant Spectrosc.Radiat Transf 206 172
[36]Shi Y B,Stancil P C and Wang J G 2013 A&A 551 A140
[37]Meng G W,Wang J G,Wang X R,Li J H and Zhang W Y 2016 MRE1 5
[38]Bernath P F 1995 Spectra of Atoms and Molecules(Oxford:Oxford University Press)
[2]Thaddeus P,Guelin M and Linke R A 1981 Astrophys.J.Lett.Ed.246L41
[3]Saito S,Kawaguchi K,Yamamoto S,Ohishi M,Suzuki H and Kaifu N1987 Astrophys.J.Lett.Ed.317 L115
[4]Yamamoto S,Saito S,Kawaguchi K,Kaifu N,Suzuki H and Ohishi M1987 Astrophys.J.Lett.Ed.317 L119
[5]Bell M B,Avery L W and Feldman P A 1993 Astrophys.J.Lett.417L37
[6]Ferlet R,Roueff E,Czarny J and Felenbok P 1986 Astron.Astrophys.168 259
[7]Wang L,Yang C L,Wang M S,Ma X G and Liu W W 2011 Comput.Theor.Chem.976 94
[8]Larsson M 1985 Chem.Phys.Lett.117 331
[9]Honjou N 2008 Chem.Phys.344 128
[10]Chenel A,Mangaud E,Justum Y,Talbi D,Bacchus-Montabonel MC and Desouter-Lecomte M 2010 J.Phys.B:At.Mol.Opt.Phys.43245701
[11]Kaur R and Dhilip Kumar T J 2016 Chem.Phys.479 36
[12]Li R,Wei C L,Sun Q X,Sun E P,Jin M X,Xu H F and Yan B 2013Chin.Phys.B 22 123103
[13]Coxon J A,Marcoux P J and Setser D W 1976 Chem.Phys.17 403
[14]Tsuji M,Obase H and Nishimura Y 1980 J.Chem.Phys.73 2575
[15]Cossart D,Horani M and Vervloet M 1993 Am.Inst.Phys.Conf.Proc.312367
[16]Liu Y Y,Duan C X,Liu J J,Wu L,Xu C X,Chen Y Q,Hamiltion P Aand Davies P B 2002 J.Chem.Phys.116 9768
[17]Li C L,Deng L H,Zhang Y,Yang X H and Chen Y Q 2010 J.Mol.Spectrosc.264 75
[18]Frost D C,Lee S T and McDowell C A 1972 Chem.Phys.Lett.17 153
[19]Honjou N 2006 Chem.Phys.324 413
[20]Bl¨ocker J H,Reinsch E A,Rosmus P,Werner H J and Knowles P J1990 Chem.Phys.147 99
[21]Werner H J,Knowles P J,Knizia G,et al.2010 MOLPRO:a Package of ab initio Programs
[22]Kendall R A,Dunning T H and Harrison R J 1992 J.Chem.Phys.966796
[23]Peterson K A and Dunning T H 2002 J.Chem.Phys.117 10548
[24]Woon D E and Dunning T H 1993 J.Chem.Phys.98 1358
[25]Knowles P J and Werner H J 1985 Chem.Phys.Lett.115 259
[26]Werner H and Knowles P J 1985 J.Chem.Phys.82 5053
[27]Langhoff S R and Davidson E R 1974 Int.J.Quantum.Chem.8 61
[28]Knowles P J and Werner H J 1988 Chem.Phys.Lett.145 514
[29]Werner H J and Knowles P J 1988 J.Chem.Phys.89 5803
[30]Douglas M and Kroll N M 1974 Ann.Phys.82 89
[31]Hess B A 1986 Phys.Rev.A.33 3742
[32]Le Roy R J 2002 LEVEL 7.5:a Computer Program for Solving the Radial Schr¨odinger Equation for Bound and Quasibound Levels(University of Waterloo,Chemical Physics Research Report CP-655)
[33]Herzberg G 1950 Molecular Spectra and Molecular Structure,Spectra of Diatomic Molecules(New York:Van Nostrand Reinhold)
[34]Dulick M,Bauschlicher C W,Burrows A,Sharp C M,Ram R S and Bernath P 2003 Astrophys.J.594 651
[35]Xu X S,Dai A Q,Peng Y G,Wu Y and Wang J G 2018 J.Quant Spectrosc.Radiat Transf 206 172
[36]Shi Y B,Stancil P C and Wang J G 2013 A&A 551 A140
[37]Meng G W,Wang J G,Wang X R,Li J H and Zhang W Y 2016 MRE1 5
[38]Bernath P F 1995 Spectra of Atoms and Molecules(Oxford:Oxford University Press)