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Density Functional Theory Analysis of Ground State and Evaluation of Transition Probability Parameters for Carbon MonoFluoride Molecule
Abstract
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.
Keywords
carbon mono-fluoride molecule,
density functional theory,
Franck–Condon factor,
r-centroid,
astrophysical significance
Supporting agencies: The authors would like to thank the Head of the Department, Principal and Management members of the respective institutions for their moral support and encouragement toward research.
About the Authors
G. Shanmugapriya
Department of Physics, VVV College for Women
India
India
Virudhunagar
B. Karthikeyan
Department of Physics, Mepco Schlenk Engineering College
India
India
Sivakasi
R. Vettumperumal
Department of Physics, Fodhdhoo School
Maldives
Maldives
Fodhdhoo, Noonu Atoll
N. Rajamanickam
Physics Research Centre, VHNSN College
India
India
Virudhunagar
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Review
For citations:
Shanmugapriya G., Karthikeyan B., Vettumperumal R., Rajamanickam N. Density Functional Theory Analysis of Ground State and Evaluation of Transition Probability Parameters for Carbon MonoFluoride Molecule. Zhurnal Prikladnoii Spektroskopii. 2022;89(2):283.
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