Astrophysics and Space Science

, 363:265 | Cite as

Rotational excitation of OCS by Ar: new potential energy surface, collisional cross sections and rate coefficients

  • A. ChefaiEmail author
  • C. Jellali
  • K. Hammami
  • H. Aroui
Original Article


In the physical conditions of the troposphere, Carbonyl sulphide (16O12C32S) and Argon (Ar) are present. In the goal of studying the rate coefficients for rotational excitations of OCS with an abundant element in the troposphere, such as Ar, a new potential energy surface (PES) of OCS-Ar system over their ground electronic states: OCS (\(\mbox{X}^{1}\varSigma^{+}\)) and Ar(\({}^{1}\mbox{S}_{u}\)), has been investigated with the ab initio explicitly correlated Coupled Cluster including single, double and perturbative treatment of triple excitations (CCSD(T)-F12) level of theory, associated to the augmented correlation consistent valence triple zeta Aug-cc-pVTZ basis set. In this paper, the Coupled State approximate method “CS” was used in order to calculate inelastic cross-sections at energies up to \(2000~\mbox{cm}^{-1}\). The collisional rate coefficients derived from these rotational inelastic cross-sections were determined and discussed for kinetic temperature \(T \leq 400~\mbox{K}\) and for OCS rotational levels \(J \leq 20\).


ISM, molecules Troposphere Stratosphere PES Cross sections Rate coefficients Propensity rules Inelastic collision Rotational level 



The author is grateful and extend his sincere appreciation to Pr N.E. Jaidane, for stimulating discussions.

Supplementary material

10509_2018_3481_MOESM1_ESM.pdf (37 kb)
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  1. Agundez, M., Fonfria, J.P., Cernicharo, J., Guelin, M.: Astron. Astrophys. 479, 493 (2007) ADSCrossRefGoogle Scholar
  2. Andreae, M.O., Ferek, R.J., Bermond, F., Byrd, K.P., Engstrom, R.T., Hardin, S., Houmere, P.D., LeMarrec, F., Raemdonck, H., Chatfeld, R.B.: J. Geophys. Res. 90, 12891 (1985) ADSCrossRefGoogle Scholar
  3. Bop, C.T., Hammami, K., Faye, N.A.B.: Mon. Not. R. Astron. Soc. 470, 2911 (2017a) ADSCrossRefGoogle Scholar
  4. Bop, C.T., Hammami, K., Niane, A., Faye, N.A.B., Jaïdane, N.E.: R. Astron. Soc. 470, 2911 (2017b) ADSCrossRefGoogle Scholar
  5. Boyle, R., Keady, J., Jennings, D., Hirsch, K., Wiedemann, G.: Astrophys. J. 420, 863 (1994) ADSCrossRefGoogle Scholar
  6. Boys, S.F., Bernardi, F.: Mol. Phys. 19, 553 (1970) ADSCrossRefGoogle Scholar
  7. Broquier, M., Picard-Bersellini, A., Whitaker, B.J., Green, S.: J. Chem. Phys. 84, 2104 (1986) ADSCrossRefGoogle Scholar
  8. Buckingham, A.D.: In: Pullman, B. (ed.) Intermolecular Interactions: From Diatomics to Biopolymers. Wiley, New York (1978) Google Scholar
  9. Carroll, M.A.: J. Geophys. Res. 90, 483 (1985) Google Scholar
  10. Domenech, J.L., Bermejo, D., Bouanich, J.P.: J. Mol. Spectrosc. 200, 266 (2000) ADSCrossRefGoogle Scholar
  11. Drdla, K., Knapp, G., Van Dishoeck, E.: Astrophys. J. 345, 815 (1989) ADSCrossRefGoogle Scholar
  12. Dunning, T.H. Jr.: J. Chem. Phys. 90, 1007 (1989) ADSCrossRefGoogle Scholar
  13. Frerking, M., Linke, R., Thaddeus, P.: Astrophys. J. 234, 143 (1979) ADSCrossRefGoogle Scholar
  14. Galalou, S., Ben Mabrouk, K., Aroui, H., KwabiaTchana, F., Willaert, F., Flaud, J.M.: J. Quant. Spectrosc. Radiat. Transf. 112, 2750 (2011) ADSCrossRefGoogle Scholar
  15. Halfen, D., Ziurys, L., Brunken, S., Gottlieb, C., McCarthy, M., Thaddeus, P.: Astrophys. J. Lett. 702, 124 (2009) ADSCrossRefGoogle Scholar
  16. Hawkins, M., Almond, M.J., Downs, A.J.: J. Phys. Chem. 89, 3326 (1985) CrossRefGoogle Scholar
  17. Hutson, J.M., Green, S.: MOLSCAT Computer Code, version 14. Distributed by Collaborative Computational Project No. 6 of the Engineering and Physical Sciences Research Council, UK (1994) Google Scholar
  18. Isoniemi, E., Pettersson, M., Khriachtchev, L., Lundell, J., Räsänen, M.: J. Phys. Chem. 103, 696 (1999) CrossRefGoogle Scholar
  19. Jefferts, K.B., Penzias, A.A., Wilson, R.W., Solomon, P.M.: Astrophys. J. 168, 111 (1971) ADSCrossRefGoogle Scholar
  20. Jellali, C., Galalou, S., KwabiaTchana, F., Aroui, H.: Mol. Phys. 112, 1189 (2014) ADSCrossRefGoogle Scholar
  21. Kendall, R.A., Dunning, T.H. Jr.: J. Chem. Phys. 96, 6796 (1992) ADSCrossRefGoogle Scholar
  22. Knizia, G., Adler, T.B., Werner, H.J.: J. Chem. Phys. 130, 054104 (2009) ADSCrossRefGoogle Scholar
  23. Knowles, P.J., Werner, H.J.: J. Chem. Phys. 145, 514 (1988) Google Scholar
  24. Koshelev, M.A., Tretyakov, M.Y., Lees, R.M., Xu, L.H.: J. Mol. Struct. 7, 780 (2006) Google Scholar
  25. Lahaye, J.G., Vandenhaute, R., Fayt, A.: J. Mol. Spectrosc. 123, 48 (1987) ADSCrossRefGoogle Scholar
  26. Loosli, H.H., Oeschger, H., Wiest, W.: J. Geophys. Res. 75, 2895 (1970) ADSCrossRefGoogle Scholar
  27. Manolopoulos, D.E.: J. Chem. Phys. 85, 6425 (1986) ADSCrossRefGoogle Scholar
  28. Martin, S., Mauersberger, R., Martin-Pintado, J., Garcia-Burillo, S., Henkel, C.: Astron. Astrophys. 411, 465 (2003) ADSCrossRefGoogle Scholar
  29. Mateen, M., Hofner, P., Araya, E.: Astrophys. J. 167, 239 (2006) ADSCrossRefGoogle Scholar
  30. Mauersberger, R., Henkel, C., Chin, Y.-N.: Astron. Astrophys. 294, 23 (1995) ADSGoogle Scholar
  31. McCurdy, C.W., Miller, W.H.: J. Chem. Phys. 67, 4963 (1977) ADSCrossRefGoogle Scholar
  32. McGuire, P., Kouri, D.J.: J. Chem. Phys. 60, 2488 (1974) ADSCrossRefGoogle Scholar
  33. Minh, Y., Irvine, W., McGonagle, D., Ziurys, L.: Astrophys. J. 360, 136 (1990) ADSCrossRefGoogle Scholar
  34. Møller, C., Plesset, M.S.: Phys. Rev. 46, 618 (1934) ADSCrossRefGoogle Scholar
  35. Neufeld, D.A., Falgarone, E., Gerin, M., Godard, B., Herbst, E., Pineau des Forêts, G., Vasyunin, A.I., Gusten, R., Wiesemeyer, H., Ricken, O.: Astron. Astrophys. 542, 6 (2012) ADSCrossRefGoogle Scholar
  36. Nkem, C., Hammami, K., Manga, A., Owono Owono, L.C., Jaidane, N., Ben Lakhdar, Z.: J. Mol. Struct. 901, 220 (2009) CrossRefGoogle Scholar
  37. Okabe, H.: Photochemistry of Small Molecules (1978) Google Scholar
  38. Paesani, F., Whaley, B.K.: J. Phys. Chem. 121, 4180 (2004) CrossRefGoogle Scholar
  39. Paesani, F., Viel, A., Gianturco, F.A., Whaley, B.K.: Phys. Rev. Lett. 90, 73401 (2003) ADSCrossRefGoogle Scholar
  40. Saito, S., Kawaguchi, K., Yamamoto, S., Ohishi, M., Suzuki, H., Kaifu, N.: Astrophys. J. 317, 115 (1987) ADSCrossRefGoogle Scholar
  41. Sun, C., Wang, Z., Feng, E., Zhang, C.: J. Chem. Phys. 592, 182 (2014) Google Scholar
  42. Watts, S.F.: Atmos. Environ. 34, 761 (2000) ADSCrossRefGoogle Scholar
  43. Werner, H.J., Knowles, P.J.: J. Chem. Phys. 82, 5053 (1985) ADSCrossRefGoogle Scholar
  44. Werner, H.-J., Follmeg, B., Alexander, M.H.: J. Chem. Phys. 89, 3139 (1988) ADSCrossRefGoogle Scholar
  45. Werner, H.-J., Knowles, P.J., Almöf, J., et al.: MOLPRO, a package of ab initio programs. University College Cardiff Consultants Limited (2009). See
  46. Zhu, H., Zhou, Y., Xie, D.: J. Chem. Phys. 122, 234312 (2005) ADSCrossRefGoogle Scholar

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© Springer Nature B.V. 2018

Authors and Affiliations

  1. 1.Laboratoire de Spectroscopie Atomique, Moléculaire et Applications—LSAMAUniversité de Tunis El ManarTunisTunisia
  2. 2.Laboratoire de Dynamique Moléculaire et Matériaux Photoniques, Université de TunisEcole Nationale Supérieur d’Ingénieur de TunisTunisTunisia

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