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The potential energy curves (PECs) of the X1+ and a3 electronic states of the BF radical are studied by employing the ab initio quantum chemical method. The calculations are performed by using the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in combination with the basis set, aug-cc-pV6Z, for internuclear separations from 0.095 to 1.33 nm. The effects of the Davidson modification and core-valence correlation and relativistic corrections on the PECs are included. The way to consider the relativistic correction is to employ the second-order DouglasKroll Hamiltonian approximation. The relativistic correction is carried out at the level of cc-pV5Z basis set. And the core-valence correlation correction is made by using the cc-pCV5Z basis set. With the PECs obtained here, the spectroscopic parameters (De, Re, e, exe, eye, Be and e) are determined and compared with those reported in the literature. With the PECs obtained by the MRCI+Q/aug-cc-pV6Z+CV+DK calculations, the complete vibrational states are computed for each electronic state when J = 0. And the vibrational levels, the inertial rotation constants and the centrifugal distortion constants of the first 20 vibrational states of each electronic state are reported. On the whole, as expected, the spectroscopic parameters and molecular constants closest to the experimental data are determined by the MRCI+Q/ aug-cc-pV6Z+DK+CV calculations for the two electronic states.
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Keywords:
- core-valence correlation correction /
- relativistic correction /
- potential energy curve /
- spectroscopic parameter
[1] Chrétien M, Miescher E 1949 Nature 163 996
[2] Onaka R 1957 J. Chem. Phys. 27 374
[3] Barrow R F, Premaswarup D, Winternitz J, Zeeman P B 1958 Proc. Phys. Soc. 71 61
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[6] Zahniser M S, Gersh M E 1981 J. Chem. Phys. 75 52
[7] Nakanaga T, Takeo H, Kondo S, Matsumura C 1985 Chem. Phys. Lett. 114 88
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[12] Botschwina P 1986 J. Mol. Spectrosc. 118 76
[13] Peterson K A, Woods R C 1987 J. Chern. Phys. 87 4409
[14] Wong M W, Nobes R H, Bouma W J, Radom L 1989 J. Chem. Phys. 91 2971
[15] Li Z L, Su K H, Wang Y B, Wen Z Y 1998 J. Mol. Sci. 14 242 (in Chinese) [李兆龙, 苏克和, 王育彬, 文振翼 1998 分子科学学报 14 242]
[16] Xie A D, Zhu Z H 2005 Chem. Acta Sin. 63 2126 (in Chinese) [谢安东, 朱正和 2005 化学学报 63 2126]
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[18] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[19] Mourik V 1999 Mol. Phys. 96 529
[20] Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037
[21] Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215
[22] Woon D E, Dunning T H 1995 J. Chem. Phys. 103 4572
[23] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[24] Richartz A, Buenker R J, Peyerimhoff S D 1978 Chem. Phys. 28 305
[25] Shi D H, Zhang X N, Sun J F, Zhu Z L 2011 Mol. Phys. 109 1453
[26] Shi D H, Li W T, Zhang X N, Sun J F, Liu Y F, Zhu Z L, Wang J M 2011 J. Mol. Spectrosc. 265 27
[27] Shi D H, Liu H, Sun J F, Liu Y F, Zhu Z L 2010 J. Mol. Spectrosc. 264 55
[28] Zhang X N, Shi D H, Sun J F, Zhu Z L 2011 Mol. Phys. 109 1627
[29] Zhang X N, Shi D H, Sun J F, Zhu Z L 2011 Chin. Phys. B 20 043105
[30] Wang X Q, Yang C L, Su T, Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese) [王新强, 杨传路, 苏涛, 王美山 2009 58 6873]
[31] Bai F J, Yang C L, Qian Q, Zhang L 2009 Chin. Phys. B 18 549
[32] Krogh J W, Lindh R, Malmqvist P -Å, Roos B O, Veryazov V and Widmark P -O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)
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[1] Chrétien M, Miescher E 1949 Nature 163 996
[2] Onaka R 1957 J. Chem. Phys. 27 374
[3] Barrow R F, Premaswarup D, Winternitz J, Zeeman P B 1958 Proc. Phys. Soc. 71 61
[4] Lovas F J, Johnson D R 1971 J. Chem. Phys. 55 41
[5] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (IV) (New York: Van Nostrand Reinhold Company)
[6] Zahniser M S, Gersh M E 1981 J. Chem. Phys. 75 52
[7] Nakanaga T, Takeo H, Kondo S, Matsumura C 1985 Chem. Phys. Lett. 114 88
[8] Nesbet R K 1964 J. Chem. Phys. 40 3619
[9] Huo W M 1965 J. Chem. Phys. 43 624
[10] Nesbet R K 1964 J. Chem. Phys. 43 4403
[11] Kurtz A H, Jordan K D 1981 Chem. Phys. Lett. 81 104
[12] Botschwina P 1986 J. Mol. Spectrosc. 118 76
[13] Peterson K A, Woods R C 1987 J. Chern. Phys. 87 4409
[14] Wong M W, Nobes R H, Bouma W J, Radom L 1989 J. Chem. Phys. 91 2971
[15] Li Z L, Su K H, Wang Y B, Wen Z Y 1998 J. Mol. Sci. 14 242 (in Chinese) [李兆龙, 苏克和, 王育彬, 文振翼 1998 分子科学学报 14 242]
[16] Xie A D, Zhu Z H 2005 Chem. Acta Sin. 63 2126 (in Chinese) [谢安东, 朱正和 2005 化学学报 63 2126]
[17] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[18] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[19] Mourik V 1999 Mol. Phys. 96 529
[20] Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037
[21] Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215
[22] Woon D E, Dunning T H 1995 J. Chem. Phys. 103 4572
[23] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[24] Richartz A, Buenker R J, Peyerimhoff S D 1978 Chem. Phys. 28 305
[25] Shi D H, Zhang X N, Sun J F, Zhu Z L 2011 Mol. Phys. 109 1453
[26] Shi D H, Li W T, Zhang X N, Sun J F, Liu Y F, Zhu Z L, Wang J M 2011 J. Mol. Spectrosc. 265 27
[27] Shi D H, Liu H, Sun J F, Liu Y F, Zhu Z L 2010 J. Mol. Spectrosc. 264 55
[28] Zhang X N, Shi D H, Sun J F, Zhu Z L 2011 Mol. Phys. 109 1627
[29] Zhang X N, Shi D H, Sun J F, Zhu Z L 2011 Chin. Phys. B 20 043105
[30] Wang X Q, Yang C L, Su T, Wang M S 2009 Acta Phys. Sin. 58 6873 (in Chinese) [王新强, 杨传路, 苏涛, 王美山 2009 58 6873]
[31] Bai F J, Yang C L, Qian Q, Zhang L 2009 Chin. Phys. B 18 549
[32] Krogh J W, Lindh R, Malmqvist P -Å, Roos B O, Veryazov V and Widmark P -O 2009 User Manual, Molcas Version 7.4 (Lund: Lund University)
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