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基于全电子的相关一致极化4-（aug-cc-pwCVQZ-DK）基组，采用高精度的多参考组态相互作用方法计算了SiS自由基与最低的解离极限Si（3Pg）+S（3Pg）对应的18个-S电子态的势能曲线. 计算中考虑了标量相对论效应以及Si（2s22p6）和S（2s22p6）内壳层电子产生的关联效应. 基于计算的势能曲线，拟合出了束缚态的光谱参数，包括平衡核间距Re，绝热激发能Te，振动常数e和ee，平衡转动常数Be；并分析了束缚态在不同键长位置处的电子组态. 计算了18个-S态的电偶极矩函数，阐明了电子态的组态变化对电偶极矩的影响. 给出了包含b3和A1态的自旋-轨道矩阵元随核间距变化的曲线，分析了邻近的电子激发态对b3和A1态的扰动. 计算了A1-X1+和E1+X1+跃迁的跃迁偶极矩和Franck-Condon因子，讨论了A1和E1+的最低五个振动能级的辐射寿命.
[1] Yan B, Pan S F, Wang Z G, Yu J H 2006 Acta Phys. Sin. 55 1736 (in Chinese)[闫冰, 潘守甫, 王志刚, 于俊华 2006 物理学报 55 1736]
[2] Yan B, Pan S F 2008 Chin. Phys. B 17 1501
[3] Yan B, Zhang Y J 2013 Chin. Phys. B 22 023103
[4] Gao X Y, You K, Zhang X M, Liu Y L, Liu Y F 2013 Acta Phys. Sin. 62 233302 (in Chinese)[高雪艳, 尤凯, 张晓美, 刘彦磊, 刘玉芳 2013 物理学报 62 233302]
[5] Glassgold A E 1996 Annu. Rev. Astron. Astrophys. 34 241
[6] Ziurys L M 2006 Proc. Natl. Acad. Sci. 103 12274
[7] Woodall J, Agúndez M, Markwick-Kemper A J, Millar T J 2007 Astron. Astrophys. 466 1197
[8] Barrow R F, Jevons W 1938 Proc. R. Soc. A: Math. Phys. Eng. Sci. 169 45
[9] Robinson S J Q, Barrow R F 1954 Proc. Phys. Soc. Sect. A 67 95
[10] Nilheden G 1956 Ark. Fys. 10 19
[11] Bredohl H, Cornet R, Dubois I, Wilderia D 1975 J. Phys. B At. Mol. Phys. 8 259
[12] Katti P H, Korwar V M 1975 Acta Phys. Acad. Sci. Hung. 39 145
[13] Linton C 1980 J. Mol. Spectrosc. 80 279
[14] Harris S M, Gottscho R A, Field R W, Barrow R F 1982 J. Mol. Spectrosc. 91 35
[15] Sanz M E, McCarthy M C, Thaddeus P 2003 J. Chem. Phys. 119 11715
[16] Mller H S P, McCarthy M C, Bizzocchi L, Gupta H, Esser S, Lichau H, Caris M, Lewen F, Hahn J, Degli Esposti C, Schlemmer S, Thaddeus P 2007 Phys. Chem. Chem. Phys. 9 1579
[17] Li S, Moncrieff D, Zhao J, Brown F B 1988 Chem. Phys. Lett. 151 403
[18] Chattopadhyaya S, Chattopadhyay A, Das K K 2002 J. Phys. Chem. A 106 833
[19] Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, J ørgensen P 2005 J. Chem. Phys. 123 184107
[20] Li C, Deng L, Zhang Y, Wu L, Yang X, Chen Y 2011 J. Phys. Chem. A 115 2978
[21] Li R, Wei C L, Sun Q X, Sun E P, Xu H F, Yan B 2013 J. Phys. Chem. A 117 2373
[22] Werner H J, Knowles P J, Knizia G, Manby F R, Schtz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G, Shamasundar K R, 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, Hesselmann A, Hetzer G, Hrenar T, Jansen G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Neill D P, Palmieri P, Peng D, Pflger K, Pitzer R, Reiher M, Shiozaki T, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M 2010 MOLPRO: a package of ab initio programs
[23] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[24] Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053
[25] Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259
[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] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[29] Douglas M, Kroll N M 1974 Ann. Phys. 82 89
[30] Hess B A 1986 Phys. Rev. A 33 3742
[31] Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823
[32] Le Roy R J 2002 LEVEL 7.5: a Computer Program for Solving the Radial Schröinger Equation for Bound and Quasibound Levels (University of Waterloo, Chemical Physics Research Report CP-655)
[33] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) pp608-609
[34] Green G J, Gole J L 1980 Chem. Phys. 46 67
[35] Murty A N, Curl Jr. R F 1969 J. Mol. Spectrosc. 30 102
[36] Sunanda K, Gopal S, Shetty B J, Lakshminarayana G 1989 J. Quant. Spectrosc. Radiat. Transf. 42 631
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[1] Yan B, Pan S F, Wang Z G, Yu J H 2006 Acta Phys. Sin. 55 1736 (in Chinese)[闫冰, 潘守甫, 王志刚, 于俊华 2006 物理学报 55 1736]
[2] Yan B, Pan S F 2008 Chin. Phys. B 17 1501
[3] Yan B, Zhang Y J 2013 Chin. Phys. B 22 023103
[4] Gao X Y, You K, Zhang X M, Liu Y L, Liu Y F 2013 Acta Phys. Sin. 62 233302 (in Chinese)[高雪艳, 尤凯, 张晓美, 刘彦磊, 刘玉芳 2013 物理学报 62 233302]
[5] Glassgold A E 1996 Annu. Rev. Astron. Astrophys. 34 241
[6] Ziurys L M 2006 Proc. Natl. Acad. Sci. 103 12274
[7] Woodall J, Agúndez M, Markwick-Kemper A J, Millar T J 2007 Astron. Astrophys. 466 1197
[8] Barrow R F, Jevons W 1938 Proc. R. Soc. A: Math. Phys. Eng. Sci. 169 45
[9] Robinson S J Q, Barrow R F 1954 Proc. Phys. Soc. Sect. A 67 95
[10] Nilheden G 1956 Ark. Fys. 10 19
[11] Bredohl H, Cornet R, Dubois I, Wilderia D 1975 J. Phys. B At. Mol. Phys. 8 259
[12] Katti P H, Korwar V M 1975 Acta Phys. Acad. Sci. Hung. 39 145
[13] Linton C 1980 J. Mol. Spectrosc. 80 279
[14] Harris S M, Gottscho R A, Field R W, Barrow R F 1982 J. Mol. Spectrosc. 91 35
[15] Sanz M E, McCarthy M C, Thaddeus P 2003 J. Chem. Phys. 119 11715
[16] Mller H S P, McCarthy M C, Bizzocchi L, Gupta H, Esser S, Lichau H, Caris M, Lewen F, Hahn J, Degli Esposti C, Schlemmer S, Thaddeus P 2007 Phys. Chem. Chem. Phys. 9 1579
[17] Li S, Moncrieff D, Zhao J, Brown F B 1988 Chem. Phys. Lett. 151 403
[18] Chattopadhyaya S, Chattopadhyay A, Das K K 2002 J. Phys. Chem. A 106 833
[19] Coriani S, Marchesan D, Gauss J, Hättig C, Helgaker T, J ørgensen P 2005 J. Chem. Phys. 123 184107
[20] Li C, Deng L, Zhang Y, Wu L, Yang X, Chen Y 2011 J. Phys. Chem. A 115 2978
[21] Li R, Wei C L, Sun Q X, Sun E P, Xu H F, Yan B 2013 J. Phys. Chem. A 117 2373
[22] Werner H J, Knowles P J, Knizia G, Manby F R, Schtz M, Celani P, Korona T, Lindh R, Mitrushenkov A, Rauhut G, Shamasundar K R, 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, Hesselmann A, Hetzer G, Hrenar T, Jansen G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Neill D P, Palmieri P, Peng D, Pflger K, Pitzer R, Reiher M, Shiozaki T, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M 2010 MOLPRO: a package of ab initio programs
[23] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[24] Werner H J, Knowles P J 1985 J. Chem. Phys. 82 5053
[25] Knowles P J, Werner H J 1985 Chem. Phys. Lett. 115 259
[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] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[29] Douglas M, Kroll N M 1974 Ann. Phys. 82 89
[30] Hess B A 1986 Phys. Rev. A 33 3742
[31] Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823
[32] Le Roy R J 2002 LEVEL 7.5: a Computer Program for Solving the Radial Schröinger Equation for Bound and Quasibound Levels (University of Waterloo, Chemical Physics Research Report CP-655)
[33] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) pp608-609
[34] Green G J, Gole J L 1980 Chem. Phys. 46 67
[35] Murty A N, Curl Jr. R F 1969 J. Mol. Spectrosc. 30 102
[36] Sunanda K, Gopal S, Shetty B J, Lakshminarayana G 1989 J. Quant. Spectrosc. Radiat. Transf. 42 631
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