Ab Initio rate constants from hyperspherical quantum scattering: Application to H+C2H6 and H+CH3OH

Journal of Chemical Physics

Volumn 121, Issue 14, 2004, Pages 6809-6821

  Kerkenl, Boutheina ^a   Clary, David C ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CORRELATION METHODS; ELECTRON SCATTERING; ELECTRON TUNNELING; ETHANE; METHANOL; MOLECULAR VIBRATIONS; OPTIMIZATION; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; RATE CONSTANTS;

ABSTRACTION REACTIONS; ADIABATIC BARRIERS; COUPLED CLUSTER THEORY; QUANTUM SCATTERING;

QUANTUM THEORY;

EID: 7544226111     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1789472     Document Type: Article

References (64)

1. S. C. Althorpe and D. C. Clary, Annu. Rev. Phys. Chem. 54, 493 (2003).
2. B. Kerkeni and D. C. Clary, J. Chem. Phys. 120, 2308 (2004).
3. In Progress and Problems in Atmospheric Chemistry, Advanced Series in Physical Chemistry 3, edited by J. R. Barker (World Scientific, Singapore, 1995).
4. L. Manzer, Science 249, 31 (1990); S. Solomon, Nature (London) 347, 6291 (1990); M. Freemantle, Chem. Eng. News, 72 (1994); S. E. Swarzbach, Nature (London) 376, 297 (1995).
5. L. Manzer, Science 249, 31 (1990); S. Solomon, Nature (London) 347, 6291 (1990); M. Freemantle, Chem. Eng. News, 72 (1994); S. E. Swarzbach, Nature (London) 376, 297 (1995).
6. L. Manzer, Science 249, 31 (1990); S. Solomon, Nature (London) 347, 6291 (1990); M. Freemantle, Chem. Eng. News, 72 (1994); S. E. Swarzbach, Nature (London) 376, 297 (1995).
7. L. Manzer, Science 249, 31 (1990); S. Solomon, Nature (London) 347, 6291 (1990); M. Freemantle, Chem. Eng. News, 72 (1994); S. E. Swarzbach, Nature (London) 376, 297 (1995).
8. K. Lee and K. I. Puri, Combust Flame 94, 191 (1993).
9. H. H. Grotheer, S. Kelm, H. S. T. Driver, R. J. Hutcheon, R. D. Lockett, and G. N. Robertson, Ber. Bunsenges. Phys. Chem. 96, 1360 (1992).
10. P. Eyzat, Rev. Assoc. Fr. Tech. Pet. 31, 230 (1975); D. Aronowitz, D. W. Naegell, and I. Glassman, J. Phys. Chem. 81, 2555 (1977); C. K. Westbrook and F. L. Dryer, Combust. Flame 37, 171 (1980); T. S. Norton and F. L. Dryer, Int. J. Chem. Kinet. 22, 219 (1990).
11. P. Eyzat, Rev. Assoc. Fr. Tech. Pet. 31, 230 (1975); D. Aronowitz, D. W. Naegell, and I. Glassman, J. Phys. Chem. 81, 2555 (1977); C. K. Westbrook and F. L. Dryer, Combust. Flame 37, 171 (1980); T. S. Norton and F. L. Dryer, Int. J. Chem. Kinet. 22, 219 (1990).
12. P. Eyzat, Rev. Assoc. Fr. Tech. Pet. 31, 230 (1975); D. Aronowitz, D. W. Naegell, and I. Glassman, J. Phys. Chem. 81, 2555 (1977); C. K. Westbrook and F. L. Dryer, Combust. Flame 37, 171 (1980); T. S. Norton and F. L. Dryer, Int. J. Chem. Kinet. 22, 219 (1990).
13. P. Eyzat, Rev. Assoc. Fr. Tech. Pet. 31, 230 (1975); D. Aronowitz, D. W. Naegell, and I. Glassman, J. Phys. Chem. 81, 2555 (1977); C. K. Westbrook and F. L. Dryer, Combust. Flame 37, 171 (1980); T. S. Norton and F. L. Dryer, Int. J. Chem. Kinet. 22, 219 (1990).
14. Alcohol fuels technology, Third International Symposium, Vol. Asimolar, Calif., 1979.
15. T. B. Reed and R. M. Lerner, Science 182, 1299 (1973).
16. W. K. Aders and H. Gg. Wagner, Z. Phys. Chem. (Munich) 74, 224 (1971).
17. W. K. Aders, in Reactions of H-Atoms with Alcohols, edited by F. Weinberg (Academic, London, 1973).
18. J. F. Meagher, P. Kim, J. H. Lee, and R. B. Timmons, J. Phys. Chem. 78, 2650 (1974).
19. C. K. Westbrook and F. L. Dryer, Combust. Sci. Technol. 20, 125 (1979).
20. K. Hoyermann, R. Sievert, and H. Gg. Wagner, Ber. Bunsenges. Phys. Chem. 85, 149 (1981).
21. J. Vandooren and P. J. Van Tiggelen, Proceedings of the Symposium on Internal Combustion Experimental Investigation of Methanol Oxidation in Flames: Mechanisms and Rate Constants of Elementary Steps (Combustion Institute, Pittsburgh, 1981), Vol. 18, p. 473.
22. J. Warnatz, Rate Coefficients in the C/H/O System Combustion Chemistry, edited by W. C. Gardiner, Jr. (Springer, New York, 197, 1984).
23. K. Spindler and H. Gg. Wagner, Ber. Bunsenges. Phys. Chem. 86, 2 (1982).
24. P. H. Cribb, J. E. Dove, and S. Yamazaki, Combust. Flame 88, 169 (1992).
25. S. C. Li and F. A. Williams, Symp. Int. Combust. Proc. 26, 1017 (1996).
26. S. Dóbé, T. Bérces, T. Turányi, F. Márta, J. Grussdorf, F. Temps, and H. Gg. Wagner, J. Phys. Chem. 100, 19864 (1996); R. D. Johnson III and J. W. Hudgens, ibid. 100, 19874 (1996); S. Dertinger, A. Geers, J. Kappert, and J. Wiebrecht, J. Faraday. Discuss. R. Soc. 102, 31 (1995).
27. S. Dóbé, T. Bérces, T. Turányi, F. Márta, J. Grussdorf, F. Temps, and H. Gg. Wagner, J. Phys. Chem. 100, 19864 (1996); R. D. Johnson III and J. W. Hudgens, ibid. 100, 19874 (1996); S. Dertinger, A. Geers, J. Kappert, and J. Wiebrecht, J. Faraday. Discuss. R. Soc. 102, 31 (1995).
28. S. Dóbé, T. Bérces, T. Turányi, F. Márta, J. Grussdorf, F. Temps, and H. Gg. Wagner, J. Phys. Chem. 100, 19864 (1996); R. D. Johnson III and J. W. Hudgens, ibid. 100, 19874 (1996); S. Dertinger, A. Geers, J. Kappert, and J. Wiebrecht, J. Faraday. Discuss. R. Soc. 102, 31 (1995).
29. W. Tsang, J. Phys. Chem. Ref. Data 16, 471 (1987).
30. J. T. Jodkowski, M.-T. Rayez, J.-C. Rayez, T. Bérces, and S. Dóbé, J. Phys. Chem. A 103, 3750 (1999).
31. G. Lendvay, T. Bérces, and F. Márta, J. Phys. Chem. A 101, 1588 (1997).
32. D. L. Baulch, C. J. Cobos, R. A. Cox et al., J. Phys. Chem. Ref. Data 21, 411 (1992).
33. W. Tsang and R. F. Hampson, J. Phys. Chem. Ref. Data 15, 1087 (1986).
34. P. Camilleri, R. M. Marshall, and J. H. Purnell, J. Chem. Soc., Faraday Trans. 70, 1434 (1974).
35. V. V. Azatyan and S. B. Filippov, Dokl. Phys. Chem. 184, 49 (1969).
36. J. Lede and J. Viliermaux, Can. J. Chem. 56, 392 (1978).
37. D. Jones, P. A. Morgan, and J. H. Purnell, J. Chem. Soc., Faraday Trans. 173, 1311 (1977).
38. W. E. Jones and J. L. Ma, Can. J. Chem. 64, 2192 (1986).
39. M. G. Bryukov, I. R. Slagle, and V. D. Knyazev, J. Phys. Chem. A 105, 6900 (2001).
40. T. C. Clark and J. E. Dove, Can. J. Chem. 51, 2147 (1973).
41. J. M. Hay, J. Chem Soc. B, 1175 (1976).
42. S. Schmatz and D. C. Clary, J. Chem. Phys. 109, 8200 (1998).
43. R. T. Pack, Chem. Phys. Lett. 108, 333 (1984).
44. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
45. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988).
46. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
47. J. D. Watts and R. J. Bartlett, Int. J. Quantum Chem. 27, 51 (1993).
48. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
49. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.3, Gaussian Inc., Pittsburgh, PA, 1998.
50. K. Fukui, Acc. Chem. Res. 14, 363 (1981).
51. M. M. Zalar, D. W. Ewing, and M. J. Manka, Abstr. Pap.-Am. Chem. Soc 215 (1998).
52. J. E. Nicholas and G. L. Vaghjiani, J. Chem. Phys. 89, 3388 (1988).
53. J. E. Nicholas and G. L. Vaghjiani, J. Chem. Soc., Faraday Trans. 83, 607 (1987).
54. P. E. Gill and W. Murray, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 15, 977 (1978).
55. D. C. Clary, Phys. Chem. Chem. Phys. 1, 1173 (1999).
56. A. Kuppermann, J. A. Kaye, and J. P. Dwyer, Chem. Phys. Lett. 74, 257 (1980).
57. J. A. Kaye and A. Kuppermann, Chem. Phys. Lett. 77, 573 (1981).
58. R. B. Walker and E. F. Hayes, in The Theory of Chemical Reaction Dynamics, edited by D. C. Clary (Reidel, Dordrecht, 1986), p. 105.
59. J. T. Muckerman, Chem. Phys. Lett. 173, 200 (1990).
60. J. C. Light and R. B. Walker, J. Chem. Phys. 65, 4272 (1976).
61. J. Römelt, Chem. Phys. Lett. 74, 263 (1980).
62. A. N. Brooks and D. C. Clary, J. Chem. Phys. 92, 4178 (1990).
63. J. M. Bowman, Adv. Chem. Phys. 61, 115 (1985).
64. J. M. Bowman, Reaction and Molecular Dynamics (Springer, New York, 2000).