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The spectroscopic and molecular properties of CSe(X1Σ+) radical are investigated using the complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach. The potential energy curve (PEC) is calculated over the internuclear separation range from 0.08 to 2.5 nm at the basis sets, aug-cc-pV5Z for C and aug-cc-pV5Z-pp for Se atom. The spectroscopic parameters (D0, De, Re, ωe, ωexe, αe and Be) of six isotope molecules (12C74Se, 12C76Se, 12C77Se, 12C78Se, 12C80Se and 12C82Se) are evaluated using the PEC of CSe(X1Σ+) radical. The spectroscopic parameters are compared with those reported in the literature, and excellent agreement is found between them. With the PEC of CSe(X1Σ+) radical obtained here, a total of 81 vibrational states of 12C80Se species are predicted when J = 0 by numerically solving the radical Schrödinger equation of nuclear notion. For each vibrational state of every isotope species, the vibrational levels, classical turning points and inertial rotation constants are reported, which are in agreement with the available experimental data.
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Keywords:
- isotope identification /
- potential energy curve /
- spectroscopic parameter /
- molecular constant
[1] Finn E J, King G W 1975 J. Mol. Spectrosc. 56 39
[2] Rosen B, Désirant M 1935 C. R. Acad. Sci. Paris 200 1659
[3] Barrow R F 1939 Proc. Phys. Soc. 51 989
[4] Ives D L G, Pittman R W, Wardlaw W 1947 J. Chem. Soc. 45 1080
[5] Howell H G 1947 Proc. Phys. Soc. 59 107
[6] Laird R K, Barrow R F 1953 Proc. Phys. Soc. A 66 836
[7] McGurk J, Tigelaar H L, Rock S L, Norris C L, Flygare H 1973 J. Chem. Phys. 58 1420
[8] Lovas F J, Tiemann E 1974 J. Phys. Chem. Ref. Data 3 609
[9] Radler K, Berkowitz J 1977 J. Chem. Phys. 66 2176
[10] Kerr J A, Stocker D W 1999 Handbook of Chemistry and Physics, 80th Ed. (Boca Raton, FL: Chemical Rubber Corp. Press) P240
[11] Martin J M L, Sundermann A 2001 J. Chem. Phys. 114 3408
[12] Kalcher J 2002 Phys. Chem. Chem. Phys. 4 3311
[13] Menconi G, Tozer D J 2002 Chem. Phys. Lett. 360 38
[14] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[15] Dunning T H 1989 J. Chem. Phys. 90 1007
[16] Ermler W C, Ross R B, Christiansen P A 1988 Adv. Quantum Chem. 19 139
[17] Krogh J W, Lindh R, Malmqvist P , Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4, Lund University
[18] Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2010 Acta Phys. Sin. 59 227 (in Chinese) [施德恒、 刘 慧、 孙金锋、 朱遵略、 刘玉芳 2010 59 227]
[19] Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Acta Phys. Sin. 58 2369 (in Chinese) [施德恒、 张金平、 孙金锋、 刘玉芳、 朱遵略 2009 58 2369] 〖20] Temelso B, Valeev E F, Sherrill C D 2004 J. Phys. Chem. A 108 3068
[20] Shi D H, Liu H, Sun J F, Zhang J P, Liu Y F, Zhu Z L 2009 J. Mol. Struct. (Theochem) 911 8
[21] González J L M Q, Thompson D 1997 Comput. Phys. 11 514
[22] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (IV) (New York: Van Nostrand Reinhold Company)
[23] Zhang L, Yang C L, Ren T Q 2008 Mol. Phys. 106 615
[24] Shi D H, Liu H, Zhang X N, Sun J F, Zhu Z L, Liu Y F 2010 J. Mol. Struct. (Theochem) 956 10
[25] Zhang X N, Shi D H, Sun J F, Zhu Z L 2010 Chin. Phys. B 19 013501
[26] 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]
[27] Ma N, Wang M S, Yang C L, Ma X G, Wang D H 2010 Chin. Phys. B 19 023301
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[1] Finn E J, King G W 1975 J. Mol. Spectrosc. 56 39
[2] Rosen B, Désirant M 1935 C. R. Acad. Sci. Paris 200 1659
[3] Barrow R F 1939 Proc. Phys. Soc. 51 989
[4] Ives D L G, Pittman R W, Wardlaw W 1947 J. Chem. Soc. 45 1080
[5] Howell H G 1947 Proc. Phys. Soc. 59 107
[6] Laird R K, Barrow R F 1953 Proc. Phys. Soc. A 66 836
[7] McGurk J, Tigelaar H L, Rock S L, Norris C L, Flygare H 1973 J. Chem. Phys. 58 1420
[8] Lovas F J, Tiemann E 1974 J. Phys. Chem. Ref. Data 3 609
[9] Radler K, Berkowitz J 1977 J. Chem. Phys. 66 2176
[10] Kerr J A, Stocker D W 1999 Handbook of Chemistry and Physics, 80th Ed. (Boca Raton, FL: Chemical Rubber Corp. Press) P240
[11] Martin J M L, Sundermann A 2001 J. Chem. Phys. 114 3408
[12] Kalcher J 2002 Phys. Chem. Chem. Phys. 4 3311
[13] Menconi G, Tozer D J 2002 Chem. Phys. Lett. 360 38
[14] Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514
[15] Dunning T H 1989 J. Chem. Phys. 90 1007
[16] Ermler W C, Ross R B, Christiansen P A 1988 Adv. Quantum Chem. 19 139
[17] Krogh J W, Lindh R, Malmqvist P , Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4, Lund University
[18] Shi D H, Liu H, Sun J F, Zhu Z L, Liu Y F 2010 Acta Phys. Sin. 59 227 (in Chinese) [施德恒、 刘 慧、 孙金锋、 朱遵略、 刘玉芳 2010 59 227]
[19] Shi D H, Zhang J P, Sun J F, Liu Y F, Zhu Z L 2009 Acta Phys. Sin. 58 2369 (in Chinese) [施德恒、 张金平、 孙金锋、 刘玉芳、 朱遵略 2009 58 2369] 〖20] Temelso B, Valeev E F, Sherrill C D 2004 J. Phys. Chem. A 108 3068
[20] Shi D H, Liu H, Sun J F, Zhang J P, Liu Y F, Zhu Z L 2009 J. Mol. Struct. (Theochem) 911 8
[21] González J L M Q, Thompson D 1997 Comput. Phys. 11 514
[22] Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (IV) (New York: Van Nostrand Reinhold Company)
[23] Zhang L, Yang C L, Ren T Q 2008 Mol. Phys. 106 615
[24] Shi D H, Liu H, Zhang X N, Sun J F, Zhu Z L, Liu Y F 2010 J. Mol. Struct. (Theochem) 956 10
[25] Zhang X N, Shi D H, Sun J F, Zhu Z L 2010 Chin. Phys. B 19 013501
[26] 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]
[27] Ma N, Wang M S, Yang C L, Ma X G, Wang D H 2010 Chin. Phys. B 19 023301
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