In view of astrophysical application, the ground state molecular parameters such as bond length, dipole moment, rotational constant, harmonic frequency, IR intensity, vibrational temperature of the astrophysically significant diatomic molecule of carbon mono-fluoride (CF) were derived using B3LYP hybrid density functional theory with three basis sets of 3-21G, 6-31G, and 6-311G. The computed data were collectively compared with the values reported in the literature. It was found that the vibrational temperature obtained using the density functional theory approach resembles the favorable temperature for the formation of the CF molecule in an interstellar medium. The transition probability parameters, namely Franck–Condon factors and r-centroids were evaluated for A–X, B–X, and D–X band systems of the CF molecule, using a more reliable numerical integration procedure. The molecular parameters of ground state obtained in the present study was compared with the reported values for better justification. The results of Franck–Condon factors and r-centroids were also discussed in view of astrophysical application.
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Yongliang Hao et al., J. Chem. Phys., 151, Article ID 034302 (2019).
John R. Daniel, Chen Wang, Kayla Rodriguez, Boerge Hemmerling, Taylor N. Lewis, Christopher Bardeen, Alexander Teplukhin, and Brian K. Kendrick, Phys. Rev. A, Accepted 23 June 2021 (2021).
Amal Moussa, Nayla El-Kork, and Mahmoud Korek, New J. Phys., 23, Article ID 013017 (2021).
Xiangyue Liu, Gerard Meijer, and Jesús Pérez-Ríos, RSC Adv., Issue 24, Issue in Progress (2021), doi: https://doi.org/10.1039/D1RA02061G.
B. Barbuy, J. Trevisan, and A. de Almeida, Publ. Astron. Soc. Australia, 35, e046(1–9) (2018), doi: https://doi.org/10.1017/pasa.2018.33.
M. G. Tarallo, G. Z. Iwata, and T. Zelevinsky, Phys. Rev. A, 93, Article ID 032509 (2016).
L. E. Berg, K. Ekvall, A. Hishikawa, and S. Kelly, Phys. Scr., 55, 269–272 (1997).
S. Schlemmer, H. Mutschke, T. Giesen, and C. Jäger, Laboratory Astrochemistry: from Molecules Through Nanoparticles to Grains, John Wiley & Sons Publication (2014).
Anna-Maree Syme and Laura K. McKemmish, Res. Notes AAS, 4, 139 (2020).
V. A. Sréckovíc, L. M. Ignjatovíc, and M. S. Dimitrijevíc, Molecules, 26, 151 (2021).
E. B. Andrews and R. F. Barrow, Nature (London), 165, 890 (1950).
E. B. Andrews and R. F. Barrow, Proc. Phys. Soc. London Sec. A, 64, 481–492 (1951).
T. H. Dunning, Jr., J. Mol. Spectrosc., 75, 297–317 (1979).
W. P. White, M. Russel, C. Pitzer, W. Mathews, and T. H. Dunning, Jr., J. Mol. Spectrosc., 75, 318–326 (1979).
T. L. Porter, D. E. Mann, and N. E. Aquista, J. Mol. Spectrosc., 16, 228–263 (1965).
I. D. Petsalakis, J. Chem. Phys., 110, 10730–10737 (1999).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT (2004).
D. R. Bates, Proc. R. Soc. A, 196, 217–250 (1949).
R. W. Nicholls and W. R. Jarmain, Proc. Roy. Phys. Soc., 69, 253–264 (1956).
P. M. Morse, Phys. Rev., 34, 57–64 (1929).
B. Karthikeyan, Studies on Molecular Species Identified in Solar and Allied Spectra by Spectroscopic Techniques, Ph.D. Thesis, MKU (2008).
K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure: IV Costants of Diatomic Molecules, Van Nostrand Reinhold Co., New York (1979).
B. de B. Darwent, National Standard Reference Data Series, National Bureau of Standards, No. 31, Washington, DC (1970).
R. L. David, Handbook of Chemistry and Physics, 85th ed., CRC Press, USA (2004).
M. A. Gondal, W. Rohrbech, and W. Urban, J. Mol. Spectrosc., 100, 290–302 (1983).
C. A. Mahon, A. Stampanoni, and J. Luque, J. Mol. Spectrosc., 183, 18–24 (1997).
O. Launilla and J. Jonsson, J. Mol. Spectrosc., 168, 483–493 (1994).
B. Karthikeyan, S. P. Bagare, N. Rajamanickam, and V. Raja, Astropart. Phys., 31, 6–12 (2009).
B. Karthikeyan, N. Rajamanickam, and S. P. Bagare, Solar Phys., 264, 279–285 (2010).
G. Shanmugapriya, B. Karthikeyan, K. Balachandrakumar, N. Rajamanickam, and S. P. Bagare, Solar Phys., 290, 1569–1579 (2015).
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Abstract of article is published in Zhurnal Prikladnoi Spektroskopii, Vol. 89, No. 2, p. 283, March–April, 2022.
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Shanmugapriya, G., Karthikeyan, B., Vettumperumal, R. et al. Density Functional Theory Analysis of Ground State and Evaluation of Transition Probability Parameters for Carbon Mono-Fluoride Molecule. J Appl Spectrosc 89, 330–335 (2022). https://doi.org/10.1007/s10812-022-01362-0
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DOI: https://doi.org/10.1007/s10812-022-01362-0