Theoretical study on spectroscopic properties and predissociation mechanisms of the electronic states of carbon monofluoride

Xing Wei; Liu Hui; Shi De-Heng; Sun Jin-Feng; Zhu Zun-Lü; Lü Shu-Xia

doi:10.7498/aps.64.153101

Abstract

The potential energy curves of twenty-five Ω states generated from the eleven Λ-S states (X2Π, a4Σ-, A2Σ+, B2Δ, 14Π, 12Σ-, 24Π, 14Δ, 14Σ+, 22Σ- and 24Σ-) of the carbon monofluoride are calculated using the internally contracted multireference configuration interaction approach with the Davidson modification (icMRCI+Q) in the correlation-consistent aug-cc-pV5Z and aug-cc-pV6Z basis sets, for the first time so far as we know. The spin-orbit coupling, core-valence correlation, and relativistic corrections are taken into account, and all the potential energy curves are extrapolated to the complete basis set limit by separately extrapolating the Hartree-Fock and correlation energies scheme. Based on the calculated potential energy curves, the spectroscopic parameters of the bound and quasibound Λ-S and Ω states are obtained, and a very good agreement with experiment is achieved. It demonstrates that the spectroscopic parameters of A2Σ+(1st well), 24Π Λ-S and the eleven Ω states reported here for the first time can be expected to be reliably predicted results. The 24Π quasibound state caused by avoiding crossings are found, and the important electronic configurations of the bound and quasibound Λ-S states near the equilibrium positions Re are given. Various crossings in curves of Λ-S states are revealed, and with the help of our computed spin-orbit coupling matrix elements, the predissociation mechanisms of the a4Σ- and B2Δ states are analyzed. Dissociation relationships and dissociation channels of the twenty-five Ω states also are given. The transition properties of the A2Σ+-X2Π transitions are finally predicted, and our computed Franck-Condon factors and radiative lifetimes match the available experimental results very well.

Keywords:

spin-orbit coupling /
spectroscopic parameters /
predissociation /
Franck-Condon factors and radiative lifetimes

Authors and contacts

1.
College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000, China;
2.
College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61275132), the Program for Science & Technology of Henan Province of China (Grant No. 142300410201), the Key Program for Science and Technology of Educational Bureau of Henan Province, China (Grant No. 14B140024), and the Youth Sustentation Fund of Xinyang Normal University, China (Grant No. 2013-QN-063).

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[31]	Li R, Zhang X M, Jin M X, Xu H F, Yan B 2014 Chin. Phys. B 23 053101
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[43]	Xing W, Shi D H, Sun J F, Liu H, Zhu Z L 2013 Mol. Phys. 111 673
[44]	Xing W, Shi D H, Sun J F, Zhu Z L 2013 Eur. Phys. J. D 67 228
[45]	Le Roy R J 2007 LEVEL 8.0: A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound levels. (University of Waterloo Chemical Physics Research Report CP-663)
[46]	Moore C E 1971 Atomic energy levels (Vol. 1) (Washington, DC: National Bureau of Standard) pp 21-60

Cited By

[1]	Morino I, Yamada K M T, Belov S P, Winnewisser G 2000 Astrophys. J. 532 377
[2]	Reid C J 1996 Chem. Phys. 210 501
[3]	Coburn J W 1982 Plasma Chem. Plasma Proc. 2 1
[4]	Booth J P, Hancock G, Perry N D 1987 Appl. Phys. Lett. 50 318
[5]	Miyata K, Hori M, Goto T 1996 J. Vac. Sci. Technol. A 14 2343
[6]	Georgieva V, Bogaerts A, Gijbels R 2003 J. Appl. Phys. 94 3748
[7]	Luquea J, Hudson E A, Booth J P 2003 J. Chem. Phys. 118 622
[8]	Andrews E B, Barrow R F 1950 Nature 165 890
[9]	Andrews E B, Barrow R F 1951 Proc. Phys. Soc. A 64 481
[10]	Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol. Ⅳ): Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company) pp138
[11]	Kawaguchi K, Yamada C, Hamada Y, Hirota E 1981 J. Mol. Spectrosc. 86 136
[12]	Grieman F J, Droege A T, Engelking P C 1983 J. Chem. Phys. 78 2248
[13]	Gondal M A, Rohrbeck W, Urban W 1983 J. Mol. Spectrosc. 100 290
[14]	Brown J M, Schubert J E, Saykally R J, Evenson K M 1986 J. Mol. Spectrosc. 120 421
[15]	Booth J P, Hancock G 1988 Chem. Phys. Lett 150 457
[16]	Nakanaga T, Ito F, Takeo H 1994 J. Mol. Spectrosc. 165 88
[17]	Liu Y Y, Liu Z A, Davies P B 1995 J. Mol. Spectrosc. 171 402
[18]	Booth J P, Hancock G, Toogood M J, McKendrick K G 1996 J. Phys. Chem. 100 47
[19]	Wollbrandt J, Rossberg M, Strube W, Linke E 1996 J. Mol. Spectrosc. 176 385
[20]	Nizamov B, Dagdigian P J 2001 J. Phys. Chem. A 105 29
[21]	O’Hare P A G, Wahl A C 1971 J. Chem. Phys. 5 666
[22]	Hall J A, Richards W G 1972 Mol. Phys. 23 331
[23]	Dunning T H, White W P, Pitzer R M, Mathews C W 1979 J. Mol. Spectrosc. 75 297
[24]	White W P, Pitzer R M, Mathews C W, Dunning T H 1979 J. Mol. Spectrosc. 75 318
[25]	Hess B A, Buenker R J 1986 Chem. Phys. 101 211
[26]	Rendell A P, Bauschlicher C W Jr, Langhoff S R 1989 Chem. Phys. Lett. 163 354
[27]	Gutsev G L, Ziegler T 1991 J. Phys. Chem. 95 7220
[28]	Petsalakis I D 1999 J. Chem. Phys. 110 10730
[29]	Petsalakis I D, Theodorakopoulos G 2011 Chem. Phys. Lett. 508 17
[30]	Li R, Wei C L, Sun Q X, Sun E P, Jin M X, Xu H F, Yan B 2013 Chin. Phys. B 22 123103
[31]	Li R, Zhang X M, Jin M X, Xu H F, Yan B 2014 Chin. Phys. B 23 053101
[32]	Chakraborty S, Ahmed M, Jackson T L, Thiemens M H 2008 Science 321 1328
[33]	Langhoff S R, Davidson E R 1974 Int. J. Quantum Chem. 8 61
[34]	Richartz A, Buenker R J 1978 Chem. Phys. 28 305
[35]	Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[36]	Mourik T V, Wilson A K, Dunning T H 1999 Mol. Phys. 96 529
[37]	Peterson K A, Dunning T H 2002 J. Chem. Phys. 117 10548
[38]	Reiher M, Wolf A 2004 J. Chem. Phys. 121 2037
[39]	Wolf A, Reiher M, Hess B A 2002 J. Chem. Phys. 117 9215
[40]	Truhlar D G 1998 Chem. Phys. Lett. 294 45
[41]	Xing W, Liu H, Shi D H, Sun J F, Zhu Z L 2012 Acta Phys. Sin. 61 243102 (in Chinese) [邢伟, 刘慧, 施德恒, 孙金峰, 朱遵略 2012 物理学报 61 243102]
[42]	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 物理学报 62 203104]
[43]	Xing W, Shi D H, Sun J F, Liu H, Zhu Z L 2013 Mol. Phys. 111 673
[44]	Xing W, Shi D H, Sun J F, Zhu Z L 2013 Eur. Phys. J. D 67 228
[45]	Le Roy R J 2007 LEVEL 8.0: A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound levels. (University of Waterloo Chemical Physics Research Report CP-663)
[46]	Moore C E 1971 Atomic energy levels (Vol. 1) (Washington, DC: National Bureau of Standard) pp 21-60

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Vol. 64, Issue 15 - 2015-08-05

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