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基于相关一致基组aug-cc-pV5Z，采用高精度的内收缩多参考组态相互作用方法计算了CF-离子两个最低解离极限C（3P2）+F-（1S0）和C（1D2）+F-（1S0）对应的5个Λ-S态（X3Σ-，a1Δ，b1Σ+，A3Π和c31Π）的势能曲线.计算中考虑了Davidson修正和标量相对论修正以提高数据的可靠性.根据Λ-S态的势能曲线，求解径向薛定谔方程得到振转能级，通过拟合获得了这些电子态的光谱常数.此外，研究了5个Λ-S态的电偶极矩随核间距变化的曲线，分析了电子态的组态变化对电偶极矩的影响.计算了A3Π-X3Σ-的跃迁偶极矩和Franck-Condon因子，获得了A3Π的5个最低振动能级的辐射寿命，分析了两个电子态之间的跃迁特性，并给出了振子强度.最后，研究了A3Π态的预解离机理，并计算得到了高振动能级的解离寿命.
[1] Morino I, Yamada K M T, Belov S P, Winnewisser G 2000 Astrophys. J. 532 377
[2] Neufeld D A, Schilke P, Menten K M, Wolfire M G, Black J H, Schuller F, Mller H S P, Thorwirth S, Gsten R, Philipp S 2006 Astron. Astrophys. 454 37
[3] Guzmán V, Pety J, Gratier P, Goicoechea J R, Gerin M, Roueff E, Teyssier D 2012 Astron. Astrophys. 543 1
[4] Reid C J 1996 Chem. Phys. 210 501
[5] Coburn J W 1982 Plasma Chem. Plasma Proc. 2 1
[6] Booth J P, Hancock G, Perry N D 1987 Appl. Phys. Lett. 50 318
[7] Faber K T, Malloy K J 1992 Boston:Academic Press 37 79
[8] Miyata K, Hori M, Goto T 1996 J. Vac. Sci. Technol. A 14 2343
[9] Georgieva V, Bogaerts A, Gijbels R 2003 J. Appl. Phys. 94 3748
[10] MorrisR A, Viggiano A A, Paulson J F 1994 J. Chem. Phys. 100 1767
[11] Xie Y M, Henry F, Schaefer Ⅲ 1994 J. Chem. Phys. 101 10191
[12] Hiraoka K, Mochizuki N, Wada A, Okada H, Ichikawa T, Asakawa D, Yazawa I 2008 Int. J. Mass Spectrom. 272 22
[13] MorrisR A 1992 J. Chern. Phys. 97 2372
[14] Thynne J C J, Macneil K A G, Mass I J 1970 Spectry Ion. Phys. 5 329
[15] O'Hare P A G, Wahl A C 1971 J. Chem. Phys. 5 666
[16] Gutsev G L, Ziegler A 1991 J. Phys. Chem. 95 7220
[17] Gutsev G L 1992 Chem. Phys. 163 59
[18] Rodriquez C F, Hopkinson A C 1993 J. Phys. Chem. 97 849
[19] Ricca A 1999 J. Phys. Chem. A 103 1876
[20] Rendell A P, Bauschlicher Jr C W, Langhoff S R 1989 Chem. Phys. Lett. 163 354
[21] Petsalakis I D, Theodorakopoulos G 2011 Chem. Phys. Lett. 508 17
[22] Dyke J M, Hooper N, Morris A 2001 J. Electron Spectrosc. Relat. Phenom. 119 49
[23] Sandoval L, Amero J M, Vazquez G J, Palma A 2014 J. Mol. Model. 20 2300
[24] Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2016 Acta Phys. Sin. 65 033102 (in Chinese)[邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略2016物理学报65 033102]
[25] Li C, Deng L, Zhang Y, Wu L, Yang X, Chen Y 2011 J. Phys. Chem. A 115 2978
[26] Li R, Wei C L, Sun Q X, Sun E P, Xu H F, Yan B 2013 J. Phys. Chem. A 117 2373
[27] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[28] Richartz A, Buenker R J 1978 Chem. Phys. 28 305
[29] Reiher M, Wolf A 2004 J.Chem. Phys. 121 2037
[30] Reiher M, Wolf A 2004 J. Chem.Phys. 121 10945
[31] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[32] Knowles, Werner H J 1988 Chem. Phys. Lett. 145 514
[33] Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823
[34] Le Roy R J 2007 LEVEL 8.0:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels (University of Waterloo Chemical-Physics Research Report CP-663)
[35] Zou W L, Liu W J 2005 J. Comput. Chem. 26 106
[36] Chabalowski C F, Peyerimhoff S D, Buenker R J 1983 Chem. Phys. 81 57
[37] Herzberg G (translated by Wang D C) 1983 Molecular Spectra and Molecular Structure (Vol. 1) (Beijing:Science Press) pp321-325(in Chinese)[赫兹堡G著(王鼎昌译) 1983分子光谱与分子结构(第1卷) (北京:科学出版社)第321–325页
[38] Lefebvre-Brion H, Field R W 2004 The Spectra and Dynamics of Diatomic Molecules (New York:Academic Press) pp161-164
[39] Yao H B, Zheng Y J 2011 Acta Phys. Sin. 60 128201 (in Chinese)[姚洪斌, 郑雨军2011物理学报60 128201]
[40] Liu X J, Miao F J, Li R, Zhang C H 2015 Acta Phys. Sin. 64 123101 (in Chinese)[刘晓军, 苗凤娟, 李瑞, 张存华2015物理学报64 123101]
[41] Banerjee S, Montgomery J A, Byrd J N 2012 Chem. Phys. Lett. 542 138
-
[1] Morino I, Yamada K M T, Belov S P, Winnewisser G 2000 Astrophys. J. 532 377
[2] Neufeld D A, Schilke P, Menten K M, Wolfire M G, Black J H, Schuller F, Mller H S P, Thorwirth S, Gsten R, Philipp S 2006 Astron. Astrophys. 454 37
[3] Guzmán V, Pety J, Gratier P, Goicoechea J R, Gerin M, Roueff E, Teyssier D 2012 Astron. Astrophys. 543 1
[4] Reid C J 1996 Chem. Phys. 210 501
[5] Coburn J W 1982 Plasma Chem. Plasma Proc. 2 1
[6] Booth J P, Hancock G, Perry N D 1987 Appl. Phys. Lett. 50 318
[7] Faber K T, Malloy K J 1992 Boston:Academic Press 37 79
[8] Miyata K, Hori M, Goto T 1996 J. Vac. Sci. Technol. A 14 2343
[9] Georgieva V, Bogaerts A, Gijbels R 2003 J. Appl. Phys. 94 3748
[10] MorrisR A, Viggiano A A, Paulson J F 1994 J. Chem. Phys. 100 1767
[11] Xie Y M, Henry F, Schaefer Ⅲ 1994 J. Chem. Phys. 101 10191
[12] Hiraoka K, Mochizuki N, Wada A, Okada H, Ichikawa T, Asakawa D, Yazawa I 2008 Int. J. Mass Spectrom. 272 22
[13] MorrisR A 1992 J. Chern. Phys. 97 2372
[14] Thynne J C J, Macneil K A G, Mass I J 1970 Spectry Ion. Phys. 5 329
[15] O'Hare P A G, Wahl A C 1971 J. Chem. Phys. 5 666
[16] Gutsev G L, Ziegler A 1991 J. Phys. Chem. 95 7220
[17] Gutsev G L 1992 Chem. Phys. 163 59
[18] Rodriquez C F, Hopkinson A C 1993 J. Phys. Chem. 97 849
[19] Ricca A 1999 J. Phys. Chem. A 103 1876
[20] Rendell A P, Bauschlicher Jr C W, Langhoff S R 1989 Chem. Phys. Lett. 163 354
[21] Petsalakis I D, Theodorakopoulos G 2011 Chem. Phys. Lett. 508 17
[22] Dyke J M, Hooper N, Morris A 2001 J. Electron Spectrosc. Relat. Phenom. 119 49
[23] Sandoval L, Amero J M, Vazquez G J, Palma A 2014 J. Mol. Model. 20 2300
[24] Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2016 Acta Phys. Sin. 65 033102 (in Chinese)[邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略2016物理学报65 033102]
[25] Li C, Deng L, Zhang Y, Wu L, Yang X, Chen Y 2011 J. Phys. Chem. A 115 2978
[26] Li R, Wei C L, Sun Q X, Sun E P, Xu H F, Yan B 2013 J. Phys. Chem. A 117 2373
[27] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[28] Richartz A, Buenker R J 1978 Chem. Phys. 28 305
[29] Reiher M, Wolf A 2004 J.Chem. Phys. 121 2037
[30] Reiher M, Wolf A 2004 J. Chem.Phys. 121 10945
[31] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[32] Knowles, Werner H J 1988 Chem. Phys. Lett. 145 514
[33] Berning A, Schweizer M, Werner H J, Knowles P J, Palmieri P 2000 Mol. Phys. 98 1823
[34] Le Roy R J 2007 LEVEL 8.0:A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels (University of Waterloo Chemical-Physics Research Report CP-663)
[35] Zou W L, Liu W J 2005 J. Comput. Chem. 26 106
[36] Chabalowski C F, Peyerimhoff S D, Buenker R J 1983 Chem. Phys. 81 57
[37] Herzberg G (translated by Wang D C) 1983 Molecular Spectra and Molecular Structure (Vol. 1) (Beijing:Science Press) pp321-325(in Chinese)[赫兹堡G著(王鼎昌译) 1983分子光谱与分子结构(第1卷) (北京:科学出版社)第321–325页
[38] Lefebvre-Brion H, Field R W 2004 The Spectra and Dynamics of Diatomic Molecules (New York:Academic Press) pp161-164
[39] Yao H B, Zheng Y J 2011 Acta Phys. Sin. 60 128201 (in Chinese)[姚洪斌, 郑雨军2011物理学报60 128201]
[40] Liu X J, Miao F J, Li R, Zhang C H 2015 Acta Phys. Sin. 64 123101 (in Chinese)[刘晓军, 苗凤娟, 李瑞, 张存华2015物理学报64 123101]
[41] Banerjee S, Montgomery J A, Byrd J N 2012 Chem. Phys. Lett. 542 138
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