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采用多组态准简并微扰理论对旋轨耦合作用下HF+离子的基态 X2Πi和第一激发态A2Σ+的性质进行了研究，得到了电子态X2Π3/2和 2Π1/2的垂直跃迁能v[2Π1/2（v = 0）→ X2Π3/2（v = 0）] = 285.176 cm-1，以及电子态X2 3/2 和2 1/2 的势能曲线；采用Murrell-Sorbie 函数和最小二乘法拟合得到了这两个分裂电子态的解析势能函数；并在此基础上推导出了电子态X2Π3/2，2Π1/2和A2Σ+的光谱常数，而且首次给出了分裂电子态X2Π3/2 和2Π1/2的解析势能函数和光谱数据.The characteristics of ground state X2Πi and the first excited state A2Σ+ of HF+ under spin-orbit coupling are studied by using the multi-configuration quasi-degenerate perturbation theory. The vertical excited energy is v[2Π1/2 (v = 0)→ X2Π3/2(v = 0)] = 285.176 cm-1, and the potential energy curves of the splitting electronic states X2Π3/2, 2Π1/2 of X2Πi are obtained. The analytical potential functions of these states are derived by employing the Murrell- Sorbie function (M-S) and the least-square fitting method, and then the spectroscopic constants for X2Π3/2, 2Π1/2 and A2Σ+ are derived from the M-S function. All the spectroscopic data and the analytical potential functions for states X2Π3/2 and 2Π1/2 are given for the first time in our calculation.
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Keywords:
- excited states /
- spin-orbit coupling /
- analytical potential functions /
- spectroscopic constants
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[9] Liu G Y, Sun W G, Feng H 2004 Sci. China G: Phys. Astron. 47 154
[10] Morse P M 1929 Phys. Rev. 34 57
[11] Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. II 70 1552
[12] Marian C M 2001 Rev. Comput. Chem. 17 99
[13] Dmitrl G F, Shiro K, Michael W S, Mark S G 2003 Int. Rev. Phys. Chem. 22 551
[14] Chang Y W, Sun H 2003 Bull. Korean Chem. Soc. 24 723
[15] Li G X, Gao T, Chen D, Li Y X, Zhang Y G, Zhu Z H 2006 Chin. Phys. 15 998
[16] Li G X, Gao T, Zhang Y G 2008 Chin. Phys. B 17 2040
[17] Yuan W, Hu Q L, Xie A D, Yu X G, Luo W L, Zhu Z H 2009 Acta Phys. Sin. 58 8188 (in Chinese)[阮文, 胡强林, 谢安东, 余晓光, 罗文浪, 朱正和 2009 58 8188]
[18] Zhu Z H, Yu H G 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press) p109 (in Chinese) [朱正和, 俞华根 1997 分子结构与分子势能函数 (北京: 科学出版社) 第109页]
[19] Foldy L L, Wouthuysen S A 1950 Phys. Rev. 78 29
[20] Fedorov D G, Koseki S, Schmidt M W, Gordon M S 2003 Tnt. Rev. Phys. Chem. 22 551
[21] Herzberg G 1957 Molecular Spectra and Molecular Structure (New York: D. Van Nostrand Company) p212
[22] Herzberg G, Huber K P 1979 Molecular Spectra and Molecular Structure 4 308
[23] Gewurtz S, Lew H, Flainek P 1975 Can. J. Phys. 53 1097
[24] Berkowitz J 1971 Chem. Phys. Lett. 11 21
[25] Julienne P S, Krauss M, Wahl A C 1971 Chem. Phys. Lett. 11 16
[26] Bondybey V, Pearson P K, Schaefer H F 1972 J. Chem. Phys. 57 1123
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[1] Chaudhuri R K, Freed K F, Abrash S A, Potts D M 2001 J. Mole. Struct. 547 83
[2] Lotrich V F, Wormer P E S, Avoird A V D 2004 J. Chem. Phys. 120 93
[3] Gewurtz S, Lew H, Flainek P 1975 Can. J. Phys. 53 1097
[4] Liu G Y, Sun W G, Feng H 2007 J. At. Mol. Phys. 24 57 (in Chinese) [刘国跃, 孙卫国, 冯灏 2007 原子与分子 24 57]
[5] Tantardini G F, Simonetta M 1977 Int. J. Quantum Chem. XII 515
[6] Liu Y D, Sun W G, Zhang J P 2008 J. Sichuan Univ. (Natural Science Edition) 45 864 (in Chinese) [刘一丁, 孙卫国, 张建平 2008 四川大学学报 (自然科学版) 45 864]
[7] Sun W G, Hou S L, Feng H, Ren W Y 2002 J. Mol. Spectrosc. 215 93
[8] Sun WG, Feng H 1999 J. Phys. B: At. Mol. Phys. 32 5109
[9] Liu G Y, Sun W G, Feng H 2004 Sci. China G: Phys. Astron. 47 154
[10] Morse P M 1929 Phys. Rev. 34 57
[11] Murrell J N, Sorbie K S 1974 J. Chem. Soc. Faraday Trans. II 70 1552
[12] Marian C M 2001 Rev. Comput. Chem. 17 99
[13] Dmitrl G F, Shiro K, Michael W S, Mark S G 2003 Int. Rev. Phys. Chem. 22 551
[14] Chang Y W, Sun H 2003 Bull. Korean Chem. Soc. 24 723
[15] Li G X, Gao T, Chen D, Li Y X, Zhang Y G, Zhu Z H 2006 Chin. Phys. 15 998
[16] Li G X, Gao T, Zhang Y G 2008 Chin. Phys. B 17 2040
[17] Yuan W, Hu Q L, Xie A D, Yu X G, Luo W L, Zhu Z H 2009 Acta Phys. Sin. 58 8188 (in Chinese)[阮文, 胡强林, 谢安东, 余晓光, 罗文浪, 朱正和 2009 58 8188]
[18] Zhu Z H, Yu H G 1997 Molecular Structure and Molecular Potential Energy Function (Beijing: Science Press) p109 (in Chinese) [朱正和, 俞华根 1997 分子结构与分子势能函数 (北京: 科学出版社) 第109页]
[19] Foldy L L, Wouthuysen S A 1950 Phys. Rev. 78 29
[20] Fedorov D G, Koseki S, Schmidt M W, Gordon M S 2003 Tnt. Rev. Phys. Chem. 22 551
[21] Herzberg G 1957 Molecular Spectra and Molecular Structure (New York: D. Van Nostrand Company) p212
[22] Herzberg G, Huber K P 1979 Molecular Spectra and Molecular Structure 4 308
[23] Gewurtz S, Lew H, Flainek P 1975 Can. J. Phys. 53 1097
[24] Berkowitz J 1971 Chem. Phys. Lett. 11 21
[25] Julienne P S, Krauss M, Wahl A C 1971 Chem. Phys. Lett. 11 16
[26] Bondybey V, Pearson P K, Schaefer H F 1972 J. Chem. Phys. 57 1123
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