A globally accurate potential energy surface of \(\mathrm{HS_2}{(A\,^2A^\prime )}\) and studies on the reaction dynamic of \(\mathrm{H}(^2\mathrm{S})+\mathrm{S_2}(a\,^1{\varDelta }_g)\)

  • Y. Z. Song
  • L. L. Zhang
  • E. Cao
  • Q. T. Meng
  • M. Y. Ballester
Regular Article


A global potential energy surface (PES) for the first excited electronic state of \(\mathrm{HS_2}\) is reported. Analytic representation of the PES is accomplished in the frame of a many-body expansion. A grid of 2069 ab initio points is used in the least-square fitting procedure. Calculations are carried out at the multireference configuration interaction level, using the complete active space wave function as reference. The aug-cc-pVQZ Dunning’s basis set is used. Topographical features of main stationary points of the PES are presented and compared with the literature. The newly obtained function is then used in quasi-classical trajectory calculations for \(\mathrm{H}(^2\mathrm{S})+\mathrm{S_2}(a\,^1{\varDelta }_g)\)\(\rightarrow\)\(\mathrm{SH}(X\,^2{\varPi }) + \mathrm{S} (^3P)\) reaction. Differential and integral cross section for such a reaction is here calculated. State-specific reaction rate constant is presented as well.


Potential energy surfaces Ab initio calculations Molecular dynamics 

Supplementary material

214_2017_2067_MOESM1_ESM.pdf (41 kb)
Supplementary material 1 (PDF 42 kb)


  1. 1.
    Huxtable R (1986) Biochemistry of sulphur. Plenum Press, New YorkCrossRefGoogle Scholar
  2. 2.
    Denis PA (2006) Chem Phys Lett 422(4–6):434CrossRefGoogle Scholar
  3. 3.
    Denis RA, Ventura ON (2001) Chem Phys Lett 344:221CrossRefGoogle Scholar
  4. 4.
    Porter G (1950) Discuss Farad Soc 9:60CrossRefGoogle Scholar
  5. 5.
    Gosavi RK, DeSorgo M, Gunning HE, Strausz OP (1973) Chem Phys Lett 21(2):318CrossRefGoogle Scholar
  6. 6.
    Holstein KJ, Fink EH, Wildt J, Zabel F (1985) Chem Phys Lett 113(1):1CrossRefGoogle Scholar
  7. 7.
    Yamamoto S, Saito S (1994) Can J Phys 72:954CrossRefGoogle Scholar
  8. 8.
    Isoniemi E, Khriachtchev L, Pettersson M, Räsänen M (1999) Chem Phys Lett 311(1–2):47CrossRefGoogle Scholar
  9. 9.
    Tanimoto M, Klaus T, Müller HSP, Winnewisser G (2000) J Mol Spectrosc 199(1):73CrossRefGoogle Scholar
  10. 10.
    Ashworth SH, Fink EH (2007) Mol Phys 105:715CrossRefGoogle Scholar
  11. 11.
    Qin Z, Cong R, Liu Z, Xie H, Tang Z (2014) J Chem Phys 141(20):204312CrossRefGoogle Scholar
  12. 12.
    Entfellner M, Boesl U (2009) Phys Chem Chem Phys 11:2657CrossRefGoogle Scholar
  13. 13.
    Sannigrahi AB, Peyerimhoff SD, Buenker RJ (1977) Chem Phys Lett 46(3):415CrossRefGoogle Scholar
  14. 14.
    Zhuo Q, Clouthier DJ, Goddard JD (1994) J Chem Phys 100(4):2924CrossRefGoogle Scholar
  15. 15.
    Owens ZT, Larkin JD, Schaefer HF III (2006) J Chem Phys 125(16):164322CrossRefGoogle Scholar
  16. 16.
    Peterson KA, Mitrushchenkov A, Francisco JS (2008) Chem Phys 346(1–3):34CrossRefGoogle Scholar
  17. 17.
    Song YZ, Varandas AJC (2011) J Phys Chem A 115(21):5274CrossRefGoogle Scholar
  18. 18.
    Wei W, Gao SB, Sun ZP, Song YZ, Meng QT (2014) Chin Phys B 23(7):73101CrossRefGoogle Scholar
  19. 19.
    Zhang LL, Song YZ, Gao SB, Zhang Y, Meng QT (2016) Chin Phys B 25(5):053101CrossRefGoogle Scholar
  20. 20.
    Langhoff SR, Davidson ER (1974) Int J Quantum Chem 8(1):61CrossRefGoogle Scholar
  21. 21.
    Varandas AJC (1989) J Chem Phys 90:4379CrossRefGoogle Scholar
  22. 22.
    Dunning TH Jr (1989) J Chem Phys 90:1007CrossRefGoogle Scholar
  23. 23.
    Kendall RA, Dunning TH Jr, Harrison RJ (1992) J Chem Phys 96:6796CrossRefGoogle Scholar
  24. 24.
    Carter S, Mills IM, Murrell JN (1980) J Mol Spectrosc 81:110CrossRefGoogle Scholar
  25. 25.
    Varandas AJC, Murrell JN (1977) Faraday Discuss Chem Soc 62:92CrossRefGoogle Scholar
  26. 26.
    Murrell JN, Carter S, Farantos SC, Huxley P, Varandas AJC (1984) Molecular potential energy functions. Wiley, ChichesterGoogle Scholar
  27. 27.
    Aguado A, Paniagua M (1992) J Chem Phys 96:1265CrossRefGoogle Scholar
  28. 28.
    Aguado A, Tablero C, Paniagua M (1998) Comp Phys Comm 108(2–3):259CrossRefGoogle Scholar
  29. 29.
    Song YZ, Zhang Y, Zhang LL, Gao SB, Meng QT (2015) Chin Phys B 24(6):063101CrossRefGoogle Scholar
  30. 30.
    Yang CL, Wang LZ, Wang MS, Ma XG (2013) J Phys Chem A 117(1):3CrossRefGoogle Scholar
  31. 31.
    Liang JJ, Yang CL, Wang LZ, Zhang QG (2012) J Chem Phys 136(9):094307CrossRefGoogle Scholar
  32. 32.
    Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M, et al (2012) Molpro, version 2012.1, a package of ab initio programs. http://www.molpro.net
  33. 33.
    Knowles PJ, Werner HJ (1985) Chem Phys Lett 115:259CrossRefGoogle Scholar
  34. 34.
    Werner HJ, Knowles PJ (1988) J Chem Phys 89:5803CrossRefGoogle Scholar
  35. 35.
    Werner HJ, Knowles PJ (1988) Chem Phys Lett 145:514CrossRefGoogle Scholar
  36. 36.
    Woon D, Dunning T Jr (1993) J Chem Phys 98:1358CrossRefGoogle Scholar
  37. 37.
    Song YZ, Li YQ, Gao SB, Meng QT (2014) Eur Phys J D 68(1):1. doi:10.1140/epjd/e2013-40440-7 CrossRefGoogle Scholar
  38. 38.
    Rocha CMR, Varandas AJC (2015) J Chem Phys 143(7):074302CrossRefGoogle Scholar
  39. 39.
    Varandas AJC (1988) Adv Chem Phys 74:255Google Scholar
  40. 40.
    Huber KP, Herzberg G (1979) Molecular spectra and molecular structure IV. Constants of diatomic molecules. Van Nostrand Reinhold, New YorkCrossRefGoogle Scholar
  41. 41.
    Continetti RE, Balko BA, Lee YT (1991) Chem Phys Lett 182(5):400CrossRefGoogle Scholar
  42. 42.
    Peterson KA, Lyons JR, Francisco JS (2006) J Chem Phys 125(8):084314CrossRefGoogle Scholar
  43. 43.
    Zhang LL, Gao SB, Meng QT, Song YZ (2015) Chin Phys B 24(1):13101CrossRefGoogle Scholar
  44. 44.
    Xing W, Shi D, Sun J, Liu H, Zhu Z (2013) Mol Phys 111(5):673CrossRefGoogle Scholar
  45. 45.
    Swope WC, Lee Y, Schaefer HF (1979) J Chem Phys 70(2):947CrossRefGoogle Scholar
  46. 46.
    Varandas AJC (1987) Chem Phys Lett 138:455CrossRefGoogle Scholar
  47. 47.
    Han KL, He GZ, Lou NQ (1996) J Chem Phys 105(19):8699CrossRefGoogle Scholar
  48. 48.
    Karplus M, Porter RN, Sharma RD (1964) J Chem Phys 40:2033CrossRefGoogle Scholar
  49. 49.
    Karplus M, Porter RN, Sharma RD (1965) J Chem Phys 43:3259CrossRefGoogle Scholar
  50. 50.
    Karplus M, Tang KT (1967) Discuss Faraday Soc 44:56CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  1. 1.School of Physics and ElectronicsShandong Normal UniversityJinanChina
  2. 2.Departamento de FísicaUniversidade Federal de Juiz de ForaJuiz de ForaBrazil

Personalised recommendations