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采用含Davidson修正的内收缩多参考组态相互作用的方法和考虑相对论修正, 在价态范围内的最大相关一致基 aug-cc-pV6Z 的条件下, 对SF分子的基态2∏及几个低激发态4∑-, 2∑-, 2Δ进行了势能扫描计算. 对SF分子的势能曲线进行拟合, 得到了该分子的光谱常数Re, ωe, ωeχe, D0, De, Be和 αe, 通过比较发现它们与已有的实验结果较为一致. 利用SF分子的势能曲线, 通过求解双原子分子核运动的径向Schrödinger方程得到J=0 时SF分子所计算各电子态的多个振动态. 对于每一振动态, 分别计算了振动能级、惯性转动常数和离心畸变常数.The potential energy curves (PEC) for the ground state (X2∏) and three excited states (4∑-, 2∑-, 2Δ) of SF molecule are computed using the multireference configuration interaction method and the basis sets aug-cc-pV6Z where the Davidson correction is considered as an approximation to full CI. The separation parameters (Re, ωe, ωeχe, D0, De, Be and αe) are evaluated using the PEC of SF. The spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of SF, some vibrational states of SF are predicted when J=0 by numerically solving the radical Schrödinger equation of nuclear motion. For each vibrational state, the vibrational levels and inertial rotation constants are reported.
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Keywords:
- SF /
- potential energy function /
- spectroscopic parameter /
- molecular constant
[1] Carrington A, Currie G N, Miller T A, Levy D H 1969 J. Chem. Phys 50 2726
[2] Di Lonardo G, Trombetti A 1970 Trans. Faraday Soc. 66 2694
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[4] Endo Y, Saito S, Hirota E 1982 J. Mol. Spectrosc. 92 443
[5] Endo Y, Nagai K, Yamada C, Hirota E 1983 J. Mol. Spectrosc. 97 213
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[9] Companion A L 1972 Theor. Chim. Acta 25 268
[10] Staemmler V 1982 Theor. Chim. Acta 62 69
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[12] Irikura K K 1995 J. Chem. Phys. 102 5357
[13] Bauschlicher Jr C W, Ricca A 1998 J. Phys. Chem. A 102 4722
[14] Živný O, Czernek J 1999 Chem. Phys. Lett. 308 165
[15] Czernek J, Živný O 2004 Chem. Phy. 303 137
[16] Baluja K L, Tossell J A 2003 J. Phys. B: At. Mol. Opt. Phys. 36 19
[17] Nielsen I M B, Zou S L, Bowman J M, Janssen C L 2002 Chem. Phys. Lett. 352 26
[18] Xiao X J, Zhao Q 2011 Journal of Southwest University (Natural Science Edition) 33 81 (in Chinese) [肖夏杰, 赵起 2011 西南大学学报 (自然科学版) 33 81]
[19] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[20] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[21] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[22] Dunning T H 1989 J. Chem. Phys. 90 1007
[23] Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, 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, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Me Yer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 A Package of ab Initio Programs
[24] Zhu Z L, Kou S H, Zang X N 2011 Chin. J. Struct. Chem. 30 748
[25] Liu H, Shi D H, Sun J F, Zhu Z L 2011 Acta Phys. Sin. 60 063101 (in Chinese) [刘慧, 施德恒, 孙金锋, 朱遵略 2011 60 063101]
[26] Krogh J W, Lindh R, Malmqvist P A, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)
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[1] Carrington A, Currie G N, Miller T A, Levy D H 1969 J. Chem. Phys 50 2726
[2] Di Lonardo G, Trombetti A 1970 Trans. Faraday Soc. 66 2694
[3] Hildenbrand D L 1973 J. Phys. Chem. 77 897
[4] Endo Y, Saito S, Hirota E 1982 J. Mol. Spectrosc. 92 443
[5] Endo Y, Nagai K, Yamada C, Hirota E 1983 J. Mol. Spectrosc. 97 213
[6] Reddy R R, Reddy A S R, Rao T V R 1986 J. Quant. Spectrosc. RA. 35 167
[7] Morino I, Yamada K M T 2001 J. Mol. Spectrosc. 207 10
[8] O’Hare P A G, Wahl A C 1970 J. Chem. Phys. 53 2834
[9] Companion A L 1972 Theor. Chim. Acta 25 268
[10] Staemmler V 1982 Theor. Chim. Acta 62 69
[11] Ziegler T, Gutsev G L 1992 J. Chem. Phys. 96 7623
[12] Irikura K K 1995 J. Chem. Phys. 102 5357
[13] Bauschlicher Jr C W, Ricca A 1998 J. Phys. Chem. A 102 4722
[14] Živný O, Czernek J 1999 Chem. Phys. Lett. 308 165
[15] Czernek J, Živný O 2004 Chem. Phy. 303 137
[16] Baluja K L, Tossell J A 2003 J. Phys. B: At. Mol. Opt. Phys. 36 19
[17] Nielsen I M B, Zou S L, Bowman J M, Janssen C L 2002 Chem. Phys. Lett. 352 26
[18] Xiao X J, Zhao Q 2011 Journal of Southwest University (Natural Science Edition) 33 81 (in Chinese) [肖夏杰, 赵起 2011 西南大学学报 (自然科学版) 33 81]
[19] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[20] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[21] Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[22] Dunning T H 1989 J. Chem. Phys. 90 1007
[23] Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, 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, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Me Yer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 A Package of ab Initio Programs
[24] Zhu Z L, Kou S H, Zang X N 2011 Chin. J. Struct. Chem. 30 748
[25] Liu H, Shi D H, Sun J F, Zhu Z L 2011 Acta Phys. Sin. 60 063101 (in Chinese) [刘慧, 施德恒, 孙金锋, 朱遵略 2011 60 063101]
[26] Krogh J W, Lindh R, Malmqvist P A, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)
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