zhpsЖурнал прикладной спектроскопииZhurnal Prikladnoii Spektroskopii0514-7506B. I. Stepanov Institute of Physics of the National Academy of Scienceszhps-1013Research ArticleАННОТАЦИИ АНГЛОЯЗЫЧНЫХ СТАТЕЙABSTRACTS ENGLISH-LANGUAGE ARTICLESАнализ основного состояния и вероятностей переходов в молекуле монофторида углерода методом теории функционала плотностиDensity Functional Theory Analysis of Ground State and Evaluation of Transition Probability Parameters for Carbon MonoFluoride MoleculeShanmugapriyaG.ShanmugapriyaG.

Вирудхунагар 

Virudhunagar

KarthikeyanB.KarthikeyanB.

Сивакаси

Sivakasi

karthi.madhubalan@gmail.comVettumperumalR.VettumperumalR.

Фоддху, атолл Нуну 

Fodhdhoo, Noonu Atoll

VettumperumalR.RajamanickamN.

 Вирудхунагар 

Virudhunagar

Женский колледжDepartment of Physics, VVV College for WomenИнженерный колледж Mepco SchlenkDepartment of Physics, Mepco Schlenk Engineering CollegeШкола ФоддхуDepartment of Physics, Fodhdhoo SchoolЦентр физических исследованийPhysics Research Centre, VHNSN College202224032022892283283Copyright © Shanmugapriya G., Karthikeyan B., Vettumperumal R., Vettumperumal R., 20222022Shanmugapriya G., Karthikeyan B., Vettumperumal R., Vettumperumal R.Shanmugapriya G., Karthikeyan B., Vettumperumal R., Rajamanickam N.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://zhps.ejournal.by/jour/article/view/1013

Для астрофизически значимой двухатомной молекулы монофторида углерода (CF) получены параметры молекулы в основном состоянии (длина связи, дипольный момент, постоянная вращения, частота гармоники, интенсивность ИК-излучения и колебательная температура) с использованием теории функционала плотности с тремя базовыми наборами 3-21G, 6-31G и 6-311G и сопоставлены с литературными данными. Установлено, что колебательная температура, найденная с помощью теории функционала плотности, схожа с температурой, благоприятной для образования молекулы CF в межзвездной среде. Параметры вероятности перехода, а именно факторы Франка–Кондона и r-центроиды, оценены для систем полос A–X, B–X и D–X молекулы CF с использованием более надежной процедуры численного интегрирования. Факторы Франка–Кондона и r-центроиды рассмотрены с точки зрения применения в астрофизике.

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.

молекула монофторида углеродатеория функционала плотностифактор Франка–Кондонаr-центроидастрофизическое значениеcarbon mono-fluoride moleculedensity functional theoryFranck–Condon factorr-centroidastrophysical significanceThe 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.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.ReferencesYongliang Hao, et al., J. Chem. Phys., 151, 034302 (2019).Yongliang Hao, et al., J. Chem. Phys., 151, 034302 (2019).John R. Daniel, Chen Wang, Kayla Rodriguez, Boerge Hemmerling, Taylor N. Lewis, Christopher Bardeen, Alexander Teplukhin, Brian K. Kendrick, Phys. Rev. A, Accepted 23 June 2021 (2021).John R. Daniel, Chen Wang, Kayla Rodriguez, Boerge Hemmerling, Taylor N. Lewis, Christopher Bardeen, Alexander Teplukhin, Brian K. Kendrick, Phys. Rev. A, Accepted 23 June 2021 (2021).Amal Moussa, Nayla El-Kork, Mahmoud Korek, New J. Phys., 23, 013017 (2021).Amal Moussa, Nayla El-Kork, Mahmoud Korek, New J. Phys., 23, 013017 (2021).Xiangyue Liu, Gerard Meijer, Jesús Pérez-Ríos, RSC Adv., Issue 24, Issue in Progress (2021), doi: 10.1039/D1RA02061G.Xiangyue Liu, Gerard Meijer, Jesús Pérez-Ríos, RSC Adv., Issue 24, Issue in Progress (2021), doi: 10.1039/D1RA02061G.B. Barbuy, J. Trevisan, A. de Almeida, Publ. Astron. Soc. Australia, 35, e046(1–9) (2018), doi: 10.1017/pasa.2018.33.B. Barbuy, J. Trevisan, A. de Almeida, Publ. Astron. Soc. Australia, 35, e046(1–9) (2018), doi: 10.1017/pasa.2018.33.M. G. Tarallo, G. Z. Iwata, T. Zelevinsky, Phys. Rev. A, 93, 032509 (2016).M. G. Tarallo, G. Z. Iwata, T. Zelevinsky, Phys. Rev. A, 93, 032509 (2016).L. E. Berg, K. Ekvall, A. Hishikawa, S. Kelly, Phys. Scr., 55, 269–272 (1997).L. E. Berg, K. Ekvall, A. Hishikawa, S. Kelly, Phys. Scr., 55, 269–272 (1997).S. Schlemmer, H. Mutschke, T. Giesen, C. Jäger, Laboratory Astrochemistry: from Molecules Through Nanoparticles to Grains, John Wiley & Sons Publication (2014).S. Schlemmer, H. Mutschke, T. Giesen, C. Jäger, Laboratory Astrochemistry: from Molecules Through Nanoparticles to Grains, John Wiley & Sons Publication (2014).Anna-Maree Syme, Laura K. McKemmish, Res. Notes AAS, 4, 139 (2020).Anna-Maree Syme, Laura K. McKemmish, Res. Notes AAS, 4, 139 (2020).V. A. Sre´ckovi´c, L. M. Ignjatovi´c, M. S. Dimitrijevi´c, Molecules, 26, 151 (2021).V. A. Sre´ckovi´c, L. M. Ignjatovi´c, M. S. Dimitrijevi´c, Molecules, 26, 151 (2021).E. B. Andrews, R. F. Barrow, Nature (London), 165, 890 (1950).E. B. Andrews, R. F. Barrow, Nature (London), 165, 890 (1950).E. B. Andrews, R. F. Barrow, Proc. Phys. Sot. London Sec. A, 64, 481–492 (1951).E. B. Andrews, R. F. Barrow, Proc. Phys. Sot. London Sec. A, 64, 481–492 (1951).T. H. Dunning, Jr., J. Mol. Spectrosc., 75, 297–317 (1979).T. H. Dunning, Jr., J. Mol. Spectrosc., 75, 297–317 (1979).W. P. White, M. Russel, C. Pitzer, W. Mathews, T. H. Dunning, Jr., J. Mol. Spectrosc., 75, 318–326 (1979).W. P. White, M. Russel, C. Pitzer, W. Mathews, T. H. Dunning, Jr., J. Mol. Spectrosc., 75, 318–326 (1979).T. L. Porter, D. E. Mann, N. E. Aquista, J. Mol. Spectrosc., 16, 228–263 (1965).T. L. Porter, D. E. Mann, N. E. Aquista, J. Mol. Spectrosc., 16, 228–263 (1965).I. D. Petsalakis, J. Chem. Phys., 110, 10730–10737 (1999).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).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).D. R. Bates, Proc. R. Soc. A, 196, 217–250 (1949).R. W. Nicholls, W. R. Jarmain, Proc. Roy. Phys. Soc., 69, 253–264 (1956).R. W. Nicholls, W. R. Jarmain, Proc. Roy. Phys. Soc., 69, 253–264 (1956).P. M. Morse, Phys. Rev., 34, 57–64 (1929).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).B. Karthikeyan, Studies on Molecular Species Identified in Solar and Allied Spectra by Spectroscopic Techniques, Ph.D. Thesis, MKU (2008).K. P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure: IV Costants of Diatomic Molecules, New York. Van Nostrand Reinhold Co. (1979).K. P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure: IV Costants of Diatomic Molecules, New York. Van Nostrand Reinhold Co. (1979).B. de B. Darwent, National Standard Reference Data Series, National Bureau of Standards, No. 31, Washington, DC (1970).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).R. L. David, Handbook of Chemistry and Physics, 85th ed., CRC Press, USA (2004).M. A. Gondal, W. Rohrbech, W. Urban, J. Mol. Spectrosc., 100, 290–302 (1983).M. A. Gondal, W. Rohrbech, W. Urban, J. Mol. Spectrosc., 100, 290–302 (1983).C. A. Mahon, A. Stampanoni, J. Luque, J. Mol. Spectrosc., 183, 18–24 (1997).C. A. Mahon, A. Stampanoni, J. Luque, J. Mol. Spectrosc., 183, 18–24 (1997).O. Launilla, J. Jonsson, J. Mol. Spectrosc., 168, 483–493 (1994).O. Launilla, J. Jonsson, J. Mol. Spectrosc., 168, 483–493 (1994).B. Karthikeyan, S. P. Bagare, N. Rajamanickam, V. Raja, Astropart. Phys., 31, 6–12 (2009).B. Karthikeyan, S. P. Bagare, N. Rajamanickam, V. Raja, Astropart. Phys., 31, 6–12 (2009).B. Karthikeyan, N. Rajamanickam, S. P. Bagare, Solar Phys., 264, 279–285 (2010).B. Karthikeyan, N. Rajamanickam, S. P. Bagare, Solar Phys., 264, 279–285 (2010).G. Shanmugapriya, B. Karthikeyan, K. Balachandrakumar, N. Rajamanickam, S. P. Bagare, Solar Phys., 290, 1569–1579 (2015).G. Shanmugapriya, B. Karthikeyan, K. Balachandrakumar, N. Rajamanickam, S. P. Bagare, Solar Phys., 290, 1569–1579 (2015).

The authors declare that there are no conflicts of interest present.