Dynamics study of the reaction S + O2 → SO + O and its reverse on a single-valued double many-body expansion potential energy surface for ground-state SO2

Journal of Physical Chemistry A

Volumn 107, Issue 28, 2003, Pages 5369-5374

  Rodrigues, S P J ^a   Varandas, A J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

THERMALIZATION;

COMPUTATIONAL METHODS; GROUND STATE; MOLECULAR VIBRATIONS; OXYGEN; POTENTIAL ENERGY; SULFUR;

CHEMICAL REACTIONS;

EID: 0041340709     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0301305     Document Type: Article

References (44)

1. Schofield, K. Combust. Flame 2001, 124, 137.
2. Homman, K. H.; Krome, G.; Wagner, H. G. Ber. Bunsen-Ges. Phys. Chem. 1968, 72, 998.
3. Fair, R. W.; Thrush, B. A. Trans. Faraday Soc. 1969, 65, 1557.
4. Fair, R. W.; Van Roodselaar, A.; Strausz, O. P. Can. J. Chem. 1971, 49, 1659.
5. Davies, D. D.; Klemm, R. B.; Pilling, M. Int. J. Chem. Kinet. 1972, 4, 367.
6. Donovan, R. J.; Little, D. J. Chem. Phys. Lett. 1972, 13, 488.
7. Clyne, M. A. A.; Whitefield, P. D. J. Chem. Soc., Faraday Trans. 2 1979, 75, 1327.
8. Woiki, D.; Roth, P. Int. J. Chem. Kinet. 1995, 27, 59.
9. Tsuchiya, K.; Kamiya, K.; Matsui, H. Int. J. Chem. Kinet. 1997, 29, 57.
10. Murakami, Y.; Kosugi, M.; Susa, K.; Kabayashi, T.; Fugii, N. Bull. Chem. Soc. Jpn. 2001, 74, 1233.
11. Schofield, K. J. Phys. Chem. Ref. Data 1973, 2, 25.
12. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F.; Kerr, J. A.; Rossi, M. J.; Troe, J. J. Phys. Chem. Ref. Data 1997, 26, 1329.
13. Murrell, J. N.; Craven, W.; Farantos, S. C. Mol. Phys. 1983, 49, 1077.
14. Craven, W.; Murrell, J. N. Mol. Phys. 1987, 83, 1733.
15. Murrell, J. N.; Craven, W.; Vincent, M.; Zhu, Z. H. Mol. Phys. 1985, 56, 839.
16. Lendvay, G.; Schatz, G. C.; Harding, L. B. Faraday Discuss. 1995, 102, 389.
17. Bastida, A.; Zúñiga, J.; Requena, A. J. Mol. Spectrosc. 1989, 136, 185.
18. Kauppi, E.; Halonen, L. J. Chem. Phys. 1992, 96, 2933.
19. Zúñiga, J.; Bastida, A.; Requena, A. J. Chem. Phys. 2001, 115, 139.
20. Weis, B. Ph.D. Thesis, University of Frankfurt, Germany, 1991.
21. Varandas, A. J. C.; Rodrigues, S. J. P. Spectrochim. Acta, Part A 2002, 58, 629.
22. Rodrigues, S. P. J.; Sabín, J. A.; Varandas, A. J. C. J. Phys. Chem. A 2002, 106, 556.
23. Varandas, A. J. C. Adv. Chem. Phys. 1988, 74, 255.
24. Varandas, A. J. C. In Lecture Notes in Chemistry, Laganá, A., Riganelli, A., Eds.; Springer: Berlin, 2000; Vol. 75, p 33.
25. Varandas, A. J. C. Modeling and interpolation of global multi-sheeted potential energy surfaces. In Conical Intersections: Electronic Structure, Dynamics and Spectroscopy; Yarkony, D., Köppel, H., Domcke, W., Eds.; World Scientific Publishing: Singapore, in press.
26. Varandas, A. J. C. Chem. Phys. Lett. 1987, 138, 455.
27. Bunker, D. L. Methods Comput. Phys. 1971, 10, 287.
28. Porter, R. N.; Raff, L. M. In Modern Theoretical Chemistry, Dynamics of Molecular Collisions; Miller, W., Ed.; Plenum: New York, 1976; Vol. II, part B, p 1.
29. Peslherbe, G. H.; Wang, H.; Hase, W. L. Adv. Chem. Phys. 1999, 105, 171.
30. Varandas, A. J. C.; Pais, A. A. C. C.; Marques, J. M. C.; Wang, W. Chem. Phys. Lett. 1996, 249, 264.
31. Marques, J. M. C.; Wang, W.; Pais, A. A. C. C.; Varandas, A. J. C. J. Phys. Chem. 1996, 100, 17513.
32. Hase, W. L. MERCURY: a general Monte Carlo classical trajectory computer program, QCPE#453. An updated version of this code is VENUS96: Hase, W. L.; Duchovic, R. J.; Hu, X.; Komornik, A.; Lim, K. F.; Lu, D.-H.; Peslherbe, G. H.; Swamy, K. N.; van de Linde, S. R.; Varandas, A. J. C.; Wang, H.; Wolf, R. J. QCPE Bull. 1996, 16, 43.
33. Truhlar, D. G. J. Chem. Phys. 1972, 56, 3189.
34. Muckerman, J. T.; Newton, M. D. J. Chem. Phys. 1972, 56, 3191.
35. NIST atomic spectra database, http://physics.nist.gov/cgi-bin/atdata/ mainasd.
36. Martin, W. C.; Zalubas, R.; Musgrove, A. J. Phys. Chem. Ref. Data 1990, 19, 821.
37. Varandas, A. J. C.; Pais, A. A. C. C. In Theoretical and Computational Models for Organic Chemistry; Formosinho, S., Czismadia, I., Arnaut, L., Eds.; Kluwer: Dordrecht, The Netherlands, 1991: p 55.
38. Varandas, A. J. C.; Brandão, J.; Pastrana, M. R. J. Chem. Phys. 1992, 96, 5137.
39. Herzberg, G. Molecular Spectra and Molecular Structure. 1. Spectra of Diatomic Molecules; van Nostrand: New York, 1950.
40. Porter, R. N.; Raff, L. M.; Miller, W. H. J. Chem. Phys. 1975, 63, 2214.
41. Rodrigues, S. P. J.; Varandas, A. J. C. J. Phys. Chem. 1998, 102, 6266.
42. Gurvich, L. V., Veyts, I. V., Alcock, C. B., Eds.; Thermodynamic Properties of Individual Substances, 4th ed.; Hemisphere: New York, 1989; Volume 1, Part 2: Tables.
43. Muckerman, J. T. J. Chem. Phys. 1971, 54, 1155.
44. Varandas, A. J. C.; Llanio-Trujillo, J. L. J. Theor. Comput. Chem. 2002, 1, 31.