Advertisement

HCS(A2A″)-based insights into the effect of vibrational excitation on the reactions C+SH (v = 0–20, j = 0) → S+CH, H+CS

  • 41 Accesses

Abstract

The effect of vibrational excitation on reaction C+SH (v = 0–20, j = 0) → S+CH, H+CS is investigated on the excited potential energy surface of HCS(A2A″) by the quasi-classical trajectory method. The obtained reaction probability, total integral cross section (ICS), and the impact parameter show that the influence of vibration excitation presents different characteristics on different reaction channels. The vibrational state-resolved ICSs, differential cross sections as well as two-angle distribution functions P(θr), P(ϕr) of products for different vibrational quantum numbers of reactant are investigated. These results show that (i) the products have obvious forward–backward scattering feature; (ii) for different reactions, the distribution P(θr) varies with vibrational quantum number of reactant; (iii) at high vibrational excitations of the reactant, the insertion mechanism becomes apparent in this reaction, so the product molecules are more positively oriented along the positive direction of the scattering plane.

Graphical abstract

This is a preview of subscription content, log in to check access.

Access options

Buy single article

Instant unlimited access to the full article PDF.

US$ 39.95

Price includes VAT for USA

Subscribe to journal

Immediate online access to all issues from 2019. Subscription will auto renew annually.

US$ 199

This is the net price. Taxes to be calculated in checkout.

References

  1. 1.

    R.I. Kaiser, W. Sun, A.G. Suits, J. Chem. Phys. 106, 5288 (1997)

  2. 2.

    H.H. Lee, R.P.A. Bettens, E. Herbst, Astron. Astrophys. Suppl. Ser. 119, 111 (1996)

  3. 3.

    H. Habara, S. Yamamoto, C. Ochsenfeld, M. Head-Gordon, R.I. Kaiser, Y.T. Lee, J. Chem. Phys. 108, 8859 (1998)

  4. 4.

    H. Habara, S. Yamamoto, T. Amano, J. Chem. Phys. 116, 9232 (2002)

  5. 5.

    H. Habara, S. Yamamoto, J. Chem. Phys. 112, 10905 (2000)

  6. 6.

    H. Habara, S. Yamamoto, J. Mol. Spectrosc. 219, 30 (2003)

  7. 7.

    M. Agúndez, N. Marcelino, J. Cernicharo, M. Tafalla, Astron. Astrophys. 611, L1 (2018)

  8. 8.

    Y.Z. Song, L.L. Zhang, S.B. Gao, Q.T. Meng, Sci. Rep. 6, 37734 (2016)

  9. 9.

    L.L. Zhang, S.B. Gao, Y.Z. Song, Q.T. Meng, J. Phys. B: At. Mol. Opt. Phys. 51, 065202 (2018)

  10. 10.

    L.L. Zhang, S.B. Gao, Y.Z. Song, D.G. Yue, G.M. Chen, Q.T. Meng, Can. J. Phys. 95, 1219 (2017)

  11. 11.

    T. Stoecklin, P. Halvick, J.C. Rayez, J. Mol. Struct. (Theochem.) 163, 267 (1988)

  12. 12.

    T. Stoecklin, J.C. Rayez, B. Duguay, Chem. Phys. 148, 381 (1990)

  13. 13.

    T. Stoecklin, J. Rayez, B. Duguay, Chem. Phys. 148, 399 (1990)

  14. 14.

    A.I. Voronin, Chem. Phys. 297, 49 (2004)

  15. 15.

    J.C. Yuan, Z.X. Duan, S.F. Wang, J.Y. Liu, K.L. Han, Phys. Chem. Chem. Phys. 20, 20641 (2018)

  16. 16.

    A. Zanchet, O. Roncero, N. Bulut, Phys. Chem. Chem. Phys. 18, 11391 (2016)

  17. 17.

    T. Zhang, X.-M. Qian, X.N. Tang, C.Y. Ng, Y. Chiu, D.J. Levandier, J.S. Miller, R.A. Dressler, J. Chem. Phys. 119, 10175 (2003)

  18. 18.

    R.A. Dressler, Y. Chiu, J. Chem. Phys. 125, 132306 (2006)

  19. 19.

    P. Gamallo, R. Martinez, J.D. Sierra, M. Gonzalez, Phys. Chem. Chem. Phys. 16, 6641 (2014)

  20. 20.

    J. Mayneris, J.D. Sierra, M. González, J. Chem. Phys. 128, 194307 (2008)

  21. 21.

    J. Mayneris-Perxachs, M. González, J. Phys. Chem. A 113, 4105 (2009)

  22. 22.

    P. Gamallo, P. Defazio, M. González, J. Phys. Chem. 115, 11525 (2011)

  23. 23.

    P. Gamallo, F. Huarte-Larrañaga, M. González, J. Phys. Chem. A 117, 5393 (2013)

  24. 24.

    H.W. Song, H. Guo, J. Phys. Chem. A 119, 6188 (2015)

  25. 25.

    Y.H. Wang, M. Peng, J.Y. Tong, Y.L. Wang, J. Chem. Sci. 127, 1497 (2015)

  26. 26.

    S.B. Gao, J. Zhang, Y.Z. Song, Q.T. Meng, Eur. Phys. J. D 69, 111 (2015)

  27. 27.

    S.B. Gao, L.L. Zhang, Y.Z. Song, Q.T. Meng, Chem. Phys. Lett. 651, 233 (2016)

  28. 28.

    J. Zhang, S.B. Gao, H. Wu, Q.T. Meng, J. Phys. Chem. A 119, 8959 (2015)

  29. 29.

    X.L. Wang, F. Gao, S.B. Gao, L.L. Zhang, Y.Z. Song, Q.T. Meng, Chin. Phys. B 27, 043104 (2018)

  30. 30.

    Y.Z. Song, L.L. Zhang, E. Cao, Q.T. Meng, M.Y. Ballester, Theor. Chem. Acc. 136, 38 (2017)

  31. 31.

    L.L. Zhang, Y.Z. Song, S.B. Gao, Q.T. Meng, J. Phys. Chem. A 122, 4390 (2018)

  32. 32.

    M. Karplus, R.N. Porter, R.D. Sharma, J. Chem. Phys. 43, 3259 (1965)

  33. 33.

    G.C. Schatz, M.C. Colton, J.L. Grant, J. Phys. Chem. 88, 2971 (1984)

  34. 34.

    R. Sayós, J. Hernando, R. Francia, M. González, Phys. Chem. Chem. Phys. 2, 523 (2000)

  35. 35.

    M. González, I. Miquel, R. Sayós, J. Chem. Phys. 115, 2530 (2001)

  36. 36.

    K.L. Han, G.Z. He, N.Q. Lou, J. Chem. Phys. 105, 8699 (1996)

  37. 37.

    K.L. Han, L. Zhang, D.L. Xu, G.Z. He, N.Q. Lou, J. Phys. Chem. A 105, 2956 (2001)

  38. 38.

    M.D. Chen, K.L. Han, N.Q. Lou, Chem. Phys. Lett. 357, 483 (2002)

  39. 39.

    J. Davidsson, G. Nyman, J. Chem. Phys. 92, 2407 (1990)

  40. 40.

    G. Nyman, J. Davidsson, J. Chem. Phys. 92, 2415 (1990)

  41. 41.

    A.J.C. Varandas, Chem. Phys. Lett. 225, 18 (1994)

  42. 42.

    A. Karton, J.M.L. Martin, Theor. Chem. Acc. 115, 330 (2006)

  43. 43.

    A.J.C. Varandas, J. Chem. Phys. 126, 244105 (2007)

  44. 44.

    A.J.C. Varandas, J. Chem. Phys. 113, 8880 (2000)

  45. 45.

    Robert J. Le Roy, J. Quant. Spectrosc. Radiat. Transfer 186, 167 (2017)

  46. 46.

    F.J. Aoiz, L. Banares, V.J. Herrero, J. Phys. Chem. A 110, 12546 (2006)

  47. 47.

    P.G. Jambrina, I. Montero, F.J. Aoiz, J. Aldegunde, J.M. Alvarino, Phys. Chem. Chem. Phys. 14, 16338 (2012)

  48. 48.

    R.S. Tan, H.C. Zhai, F. Gao, D.M. Tong, S.Y. Lin, Phys. Chem. Chem. Phys. 18, 15673 (2016)

  49. 49.

    J.C. Polanyi, Angew. Chem. Int. Ed. 26, 952 (2010)

  50. 50.

    J. Zhao, Y. Luo, Chin. Phys. B 20, 043402 (2011)

  51. 51.

    X. Zhang, T.X. Xie, M.Y. Zhao, K.L. Han, Chin. J. Chem. Phys. 15, 169 (2002)

Download references

Author information

Correspondence to Qing-Tian Meng.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Yue, D., Zhang, L., Zhao, J. et al. HCS(A2A″)-based insights into the effect of vibrational excitation on the reactions C+SH (v = 0–20, j = 0) → S+CH, H+CS. Eur. Phys. J. D 73, 219 (2019). https://doi.org/10.1140/epjd/e2019-100172-x

Download citation

Keywords

  • Atomic and Molecular Collisions