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The X1Σ+, a3Π and A1Π states of BCl molecule are studied using the highly accurate valence internally contracted multireference configuration interaction approach including the Davidson modification. The Dunning's correlation-consistent basis sets, aug-cc-pV6Z and aug-cc-pV5Z, are used in the study. To obtain more reliable results, the potential energy curves (PECs) of three electronic states are extrapolated to the complete basis set limit by the two-point total-energy extrapolation scheme. The effects of the core-valence correlation and relativistic corrections on the PECs are taken into account. By fitting these PECs, the spectroscopic parameters (Te, Re, ωe, ωexe, Be, αe and De) of the X1Σ+, a3Π and A1Π states of BCl are determined. These parameter values coincide with the experimental results. In addition, the whole vibrational states for X1Σ+, a3Π and A1Π states at J =0 (J is the rotational quantum number) are determined by numerically solving the radical Schrödinger equation of the nuclear motion of diatomic molecules. For each vibrational state, the vibrational level and inertial rotation constants are obtained, which are in excellent accordance with the experimental results. With the potential energy curves obtained at MRCI+Q/56+CV+DK level and the MRCI wave functions, the Franck-Condon factors, radiative lifetime of transition from a3Π and A1Π to the ground state are computed.
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Keywords:
- potential energy curve /
- spectroscopic parameter /
- molecular constant /
- radiative lifetime
[1] Jevons W 1924 Proc. R. Soc. A 106 174
[2] Miescher E 1935 Helv. Phys. Acta 8 279
[3] Herzberg G, Hushley W 1941 Can. J. Res. 19 127
[4] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) p74
[5] Maki A G, Lovas F J, Suenram R D 1982 J. Mol. Spectrosc. 91 424
[6] Endo Y, Saito S, Hirota E 1983 Bull. Chem. Soc. Jpn. 56 3410
[7] Bredohl H, Dubois I, Houbrechts Y, Nzohabonayo P 1984 J. Phys. B: At. Mol. Phys. 17 209
[8] Bredohl H, Dubois I, Mélen F 1987 J. Mol. Spectrosc. 121 135
[9] Verma R D 1995 J. Mol. Spectrosc. 169 295
[10] Bozhenko K V, Charkin O P 1977 Zh. Strukturnoi Khimii 18 219
[11] Peterson K A, Woods R C 1987 J. Chem. Phys. 87 4409
[12] Mller-Plathe F, Diercksen G H F 1987 Int. J. Quantum Chem. 32 595
[13] Pyykkö P 1987 Chem. Phys. Lett. 134 575
[14] Schlegel H B, Harris S J 1994 J. Phys. Chem. 98 11178
[15] Bauschlicher C W, Ricca A 1999 J. Phys. Chem. A 103 4313
[16] Irikura K K, Johnson R D, Hudgens J W 2000 J. Phys. Chem. A 104 3800
[17] Baeck K K, Joo Y 2001 Chem. Phys. Lett. 337 190
[18] Peterson K A, Dunning T H 2002 J. Chem. Phys. 117 10548
[19] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[20] Richartz A, Buenker R J, Peyerimhoff S D 1978 Chem. Phys. 28 305
[21] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[22] Knowles P J 1988 Chem. Phys. Lett. 145 514
[23] Dunning T H 1989 J. Chem. Phys. 90 1007
[24] Van Mourik T, Dunning T H 2000 Int. J. Quantum Chem. 76 205
[25] De Jong W A, Harrison R J, Dixon D A 2001 J. Chem. Phys. 114 48
[26] Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2013 Acta Phys. Sin. 62 043101 (in Chinese) [邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略 2013 62 043101]
[27] Wang J M, Feng H Q, Sun J F, Shi D H, Li W T, Zhu Z L 2013 Acta Phys. Sin. 62 013105 (in Chinese) [王杰敏, 冯恒强, 孙金锋, 施德恒, 李文涛, 朱遵略 2013 62 013105]
[28] Li R, Lian K Y, Li Q N, Miao F J, Yan B, Jin M X 2012 Chin. Phys. B 21 123102
[29] Yan B, Liu L L, Wei C L, Guo J, Zhang Y J 2011 Chin. Phys. B 20 043101
[30] Liu H, Xing W, Shi D H, Sun J F, Zhu Z L 2013 Acta Phys. Sin. 62 203104 (in Chinese) [刘慧, 邢伟, 施德恒, 孙金峰, 朱遵略 2013 62 203104]
[31] Halkier A, Helgaker T, Jørgensen P, Klopper W, Koch H, Olsen J, Wilson A K 1998 Chem. Phys. Lett. 286 243
[32] Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037
[33] Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215
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[1] Jevons W 1924 Proc. R. Soc. A 106 174
[2] Miescher E 1935 Helv. Phys. Acta 8 279
[3] Herzberg G, Hushley W 1941 Can. J. Res. 19 127
[4] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold) p74
[5] Maki A G, Lovas F J, Suenram R D 1982 J. Mol. Spectrosc. 91 424
[6] Endo Y, Saito S, Hirota E 1983 Bull. Chem. Soc. Jpn. 56 3410
[7] Bredohl H, Dubois I, Houbrechts Y, Nzohabonayo P 1984 J. Phys. B: At. Mol. Phys. 17 209
[8] Bredohl H, Dubois I, Mélen F 1987 J. Mol. Spectrosc. 121 135
[9] Verma R D 1995 J. Mol. Spectrosc. 169 295
[10] Bozhenko K V, Charkin O P 1977 Zh. Strukturnoi Khimii 18 219
[11] Peterson K A, Woods R C 1987 J. Chem. Phys. 87 4409
[12] Mller-Plathe F, Diercksen G H F 1987 Int. J. Quantum Chem. 32 595
[13] Pyykkö P 1987 Chem. Phys. Lett. 134 575
[14] Schlegel H B, Harris S J 1994 J. Phys. Chem. 98 11178
[15] Bauschlicher C W, Ricca A 1999 J. Phys. Chem. A 103 4313
[16] Irikura K K, Johnson R D, Hudgens J W 2000 J. Phys. Chem. A 104 3800
[17] Baeck K K, Joo Y 2001 Chem. Phys. Lett. 337 190
[18] Peterson K A, Dunning T H 2002 J. Chem. Phys. 117 10548
[19] Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[20] Richartz A, Buenker R J, Peyerimhoff S D 1978 Chem. Phys. 28 305
[21] Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[22] Knowles P J 1988 Chem. Phys. Lett. 145 514
[23] Dunning T H 1989 J. Chem. Phys. 90 1007
[24] Van Mourik T, Dunning T H 2000 Int. J. Quantum Chem. 76 205
[25] De Jong W A, Harrison R J, Dixon D A 2001 J. Chem. Phys. 114 48
[26] Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2013 Acta Phys. Sin. 62 043101 (in Chinese) [邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略 2013 62 043101]
[27] Wang J M, Feng H Q, Sun J F, Shi D H, Li W T, Zhu Z L 2013 Acta Phys. Sin. 62 013105 (in Chinese) [王杰敏, 冯恒强, 孙金锋, 施德恒, 李文涛, 朱遵略 2013 62 013105]
[28] Li R, Lian K Y, Li Q N, Miao F J, Yan B, Jin M X 2012 Chin. Phys. B 21 123102
[29] Yan B, Liu L L, Wei C L, Guo J, Zhang Y J 2011 Chin. Phys. B 20 043101
[30] Liu H, Xing W, Shi D H, Sun J F, Zhu Z L 2013 Acta Phys. Sin. 62 203104 (in Chinese) [刘慧, 邢伟, 施德恒, 孙金峰, 朱遵略 2013 62 203104]
[31] Halkier A, Helgaker T, Jørgensen P, Klopper W, Koch H, Olsen J, Wilson A K 1998 Chem. Phys. Lett. 286 243
[32] Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037
[33] Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215
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