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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
[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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[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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