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International Letters of Chemistry, Physics and Astronomy
Volume 58


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Franck-Condon Factors and r-Centroids for Several Systems of CoF Molecule

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Franck–Condon factors factors and r-centroids have been calculated for the G3Φ4-X3Φ4 , K3Φ4-X3Φ4, L3Φ4-X3Φ4, [20.6]3Γ5-X3Φ4 and [34.7]3Γ5-X3Φ4 bands of Cobalt monofluoride 59Co19F from the best available molecular constants using Morse and Rydberg–Klein–Rees (RKR) methods. The reliability of the obtained values was verified by comparing the results of five different programs. Based on the calculated Franck–Condon factors values, the appearance of the bands in these systems are discussed and the relationship between the r-centroids and the band-origin wavenumbers and wavelengths are also determined along with accuracy factors.


International Letters of Chemistry, Physics and Astronomy (Volume 58)
Q.M. Nadhem et al., "Franck-Condon Factors and r-Centroids for Several Systems of CoF Molecule", International Letters of Chemistry, Physics and Astronomy, Vol. 58, pp. 90-101, 2015
Online since:
Sep 2015

[1] Kuzmanović M. , Antić-Jovanović A., Bojović V., Dimitrije Pesić, Frank-Condon factors and r-centroids for the B-X bands of 10B18O and 11B18O molecules, J. Serb. Chem. Soc. 70, 727 (2005); 10. 2298/JSC0505727K.

DOI: 10.2298/jsc0505727k

[2] Nicholls R.W., Franck-Condon factor formulae for astrophysical and other molecules, Astrophys.J. Suppl. Ser. 47, 279(1981); 10. 1086/190760.

DOI: 10.1086/190760

[3] Fraser P.A., a Method Of Determining The Electronic Transition Moment for Diatomic Molecules, Can.J. Phys. 32, 515 (1954); 10. 1139/pp.54-054.

DOI: 10.1139/p54-054

[4] Nicholls R.W., and Jarmain W.R., vibrational transition probabilities to high quantum numbers for the nitrogen first and second positive band systems, Can.J. Phys. 32, 201 (1954); 10. 1139/pp.54-018.

DOI: 10.1139/p54-018

[5] Nicholls R.W., and Jarmain W.R., r-Centroids: Average Internuclear Separations Associated with Molecular Bands, Proc. Phys. Soc.A. 69, 253 (1956); 10. 1088/0370-1298/69/3/308.

DOI: 10.1088/0370-1298/69/3/308

[6] Nicholls R.W., Amani M., and Mandelman M., The r-centroid concept revisited, Can.J. Phys. 79, 611 (2001); 10. 1139/pp.01-017.

DOI: 10.1139/p01-017

[7] Yersin H., Electronic and Vibronic Spectra of Transition Metal Complexes II, Springer-Verlag Berlin Heidelberg (1997).

[8] Zhaoxia Zhang, Jingru Guo, Xufeng Yu, Junfeng Zheng, Yang Chen, The laser-induced fluorescence spectroscopy of CoF in the ultra violet region, J. Mol. Spectrosc. 244, 117(2007); 10. 1016/j. jms. 2007. 05. 003.

DOI: 10.1016/j.jms.2007.05.003

[9] Ram R.S., Bernath P.F., Davis S.P., Fourier Transform Emission Spectroscopy of the [10. 3]3Φi-X3Φi System of CoF, J. Mol. Spectrosc. 173, 158(1995); 10. 1006/jmsp. 1995. 1226.

DOI: 10.1006/jmsp.1995.1226

[10] Xiaopeng Zhang, Jingru Guo, Tingting Wang, Linsen Pei, Yang Chen, and Congxiang Chen, Visible laser spectroscopy of cobalt monofluoride, J. Mol. Spectrosc. 220, 209(2003); 10. 1016/S0022-2852(03)00130-9.

DOI: 10.1016/s0022-2852(03)00130-9

[11] Adam A.G., Hamilton W.D., A Hund's Case (a) Analysis of the [18. 8]3Φi–X3Φi Electronic Transition of CoF, J. Mol. Spectrosc. 206, 139. (2001); 10. 1006/jmsp. 2000. 8292.

DOI: 10.1006/jmsp.2000.8292

[12] R.S. Ram, Bernath P. F, Davis S. P, The low‐lying electronic states of CoF, J. Chem. Phys. 104, 6949(1996); 10. 1063/1. 471411.

[13] Herzberg G., Spectra of Diatomic Molecules, Van Nostrand Reinhold Company, New York, (1950).

[14] Benesch W., Vanderslice J.T. and Tilford S.G., r-centroid calculations for observed and permitted transitions in N2, J. Mol. Spectrosc. 36, 464 (1970); 10. 1016/0022-2852(70)90221-3.

DOI: 10.1016/0022-2852(70)90221-3

[15] Drake J., Nicholls R.W., The r-centroid approximation and molecular spectra, Chem. Phys. Letts. 3, 457 (1969); 10. 1016/0009-2614(69)80167-3.

[16] Morse P.M., Diatomic Molecules According to the Wave Mechanics. II. Vibrational Levels, Phys. Rev. 34, 57(1929); 10. 1103/PhysRev. 34. 57.

DOI: 10.1103/physrev.34.57

[17] Rydberg, R. Graphische Darstellung einiger bandenspektroskopischer Ergebnisse, Z. Phys. 73, 376(1931); 10. 1007/BF01341146.

DOI: 10.1007/bf01341146

[18] Klein O., Zur Berechnung von Potentialkurven für zweiatomige Moleküle mit Hilfe von Spektraltermen, Z. Phys. 76, 226(1932); 10. 1007/BF01341814.

DOI: 10.1007/bf01341814

[19] Rees A.L.G., The calculation of potential-energy curves from band-spectroscopic data, Proc. Phys. Soc. 59, 998 (1947); 10. 1088/0959-5309/59/6/310.

DOI: 10.1088/0959-5309/59/6/310

[20] Nadhem Q. M., Supriya Behere and S. H. Behere, Realistic Franck-Condon Factors and r-Centroids for the 𝑎-X Bands of CS Molecule, IOSR-J. Appl. Phys. 7, 3(2015); 10. 9790/B07340312.

DOI: 10.18052/

[21] Le Roy R.J., RKR1 2. 0: A Computer Program Implementing the First-Order RKR Method for Determining Diatomic Molecule Potential Energy Curves, University of Waterloo Chemical Physics Research Report CP-657R (2004).

DOI: 10.1016/j.jqsrt.2016.03.030

[22] Le Roy R.J., 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 (2007); see http: /leroy. uwaterloo. ca/programs.

[23] Telle H., Telle, U., FCFRKR — A procedure to evaluate Franck-Condon type integrals for diatomic molecules, Comput. Phys. Commun. 28, 1 (1982); 10. 1016/0010-4655(82)90059-5.

DOI: 10.1016/0010-4655(82)90059-5

[24] Gilmore. F. R., Laher. R.R., Espy. P. J, Franck–Condon Factors, r‐Centroids, Electronic Transition Moments, and Einstein Coefficients for Many Nitrogen and Oxygen Band Systems, J. Phys. Chem. Ref. Data. 21, 1005 (1992); 10. 1063/1. 555910.

DOI: 10.1063/1.555910

[25] Jarmain W.R. and McCallum J.C., TRAPRB, A Computer Programme for Molecular Transitions, Department of Physics, University of Western Ontario, (1970).

[26] Felenbok P., C. R. Acad. Sci. 256, 2, 334 (1963); https: /goo. gl/2C9QuU.

[27] Nicholls R.W., Franck-Condon factors to high vibrational quantum numbers I. N2 and N2+, J. Res. NBS. 65 A, 451(1961); 10. 6028/jres. 065A. 047.

[28] Nicholls R.W., 'Condon Parabola' in Molecular Spectra, Nature. 193, 966 (1962); 10. 1038/193966a0.

[29] Pekeris C.L., The Rotation-Vibration Coupling in Diatomic Molecules, Phys. Rev. 45, 98 (1934); 10. 1103/PhysRev. 45. 98.

DOI: 10.1103/physrev.45.98

[30] McCallum J.C., Computational study of the accuracy of the r-centroid approximation, J. Quant. Spectrosc. Radiat. Transfer. 21, 563 (1979); 10. 1016/0022-4073(79)90097-9.

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