Dynamics of the H + O2 → O + OH chain-branching reaction: accurate quantum mechanical and experimental absolute reaction cross sections

Journal of Physical Chemistry A

Volumn 105, Issue 13, 2001, Pages 3359-3364

  Bajeh, Mohammed Abu ^a   Goldfield, Evelyn M ^a   Hanf, Alexander ^a   Kappel, Christoph ^b   Meyer, Anthony J H M ^c   Volpp, Hans Robert ^d   Wolfrum, Jürgen ^d  

^a UNIVERSITY OF HEIDELBERG   (Germany)

^b WAYNE STATE UNIVERSITY   (United States)

^c UNIVERSITY OF GÖTTINGEN   (Germany)

^d UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHAIN-BRANCHING REACTIONS;

BENCHMARKING; HYDROGEN; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; PULSED LASER APPLICATIONS;

QUANTUM THEORY;

EID: 0035810512     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0036137     Document Type: Article

References (46)

1. Zare, R. N. Science 1998, 279, 1875.
2. Clary, D. C. Science 1998, 279, 1879.
3. Levine, R. D.; Bernstein, R. B. Molecular Reaction Dynamics and Chemical Reactivity, Oxford University Press: Oxford, U.K., 1987.
4. Charutz, D. M.; Last, I.; Baer, M. J. Chem. Phys. 1997,106, 7654.
5. Wrede, E; Schnieder, L.; Welge, K. H.; Aoiz, F. J.; Banares, L.; Herrero, V. J. Martfnez-Haya, B.; Sáez Rábanos, V. J. Chem. Phys. 1997, 106, 7862.
6. Brownsword, R. A.; Hillenkamp, M.; Laurent, T.; Volpp, H.-R.; Wolfrum, J.; Vatsa, R. K.; Yoo, H.-S. J. Phys. Chem. 1997, 101, 6448.
7. Jäckle, A.; Heitz, M.-C; Meyer, H.-D. J. Chem. Phys. 1999, 110, 241.
8. Miller, J. A.; Kee, R. J.; Westbrook, C. K. Anmi. Rev. Phys. Chem. 1990, 41, 345.
9. Troe, J. Ber. Bunsen-Ges. Phys. Chem. 1990, 94, 1183.
10. Varandas, A. J. C. Chem. Phys. Lett. 1995, 235, 111 and references therein.
11. -19 J).
12. Kleinermanns, K.; Wolfrum, J. J. Chem. Phys. 1984, 80, 1446.
13. Kessler, K.; Kleinermanns, K. J. Chem. Phys. 1992, 97, 374.
14. Seeger, S.; Sick, V.; Volpp, H.-R.; Wolfrum, J. Isr. J. Chem. 1994, 34, 5.
15. Miller, J. A.; Garrett, B. C. Int. J. Chem. Kinet. 1996, 29, 275.
16. Bronikowski, M.; Zhang, R.; Rakestraw, D. J.; Zare, R. N. Chem. Phys. Lett. 1989, 156, 7.
17. Fei, R.; Zheng, X. S.; Hall, G. E. J. Phys. Chem. A 1997, 707, 2541.
18. 17
19. Almi, R.; García-Vela, A.; Gerber, R. B. J. Chem. Phys. 1992,961, 2034.
20. Bowman, J. M.; Schatz, G. C. Annu. Rev. Phys. Chem. 1985, 46, 169 and references therein.
21. Quack, M.; Troe, J. Ber. Bunsen-Ges. Phys. Chem. 1974, 78, 240.
22. Troe, J. J. Chem. Phys. 1983, 79, 6017.
23. Kuppermann, A.; Wu, Y.-M. Chem. Phys. Lett. 1993, 205, 599.
24. de Miranda, M. P.; Clary, D. C.; Castillo, J. F.; Manolopoulos, D. E. J. Chem. Phys. 1998, 108, 3142.
25. Manolopoulos, D. E. J. Chem. Soc., Faraday Trans. 1997, 93 , 673.
26. Zhang, D. H.; Zhang, J. Z. H. J. Chem. Phys. 1994, 707, 3671.
27. Pack, R. T.; Butcher, E. A.; Parker, G. A. J. Chem. Phys. 1995, 702, 5998.
28. Leforestier, C.; Miller, W. H. J. Chem. Phys. 1994, 700, 733.
29. Pastrana, M. R.; Quintales, L. A. M.; Brandão, J.; Varandas, A. J. C. J. Phys. Chem. 1990, 94, 8073.
30. Meijer, A. J. H. M.; Goldfield, E. M. J. Chem. Phys. 1999, 770, 870 and references therein.
31. 9
32. Walch, S. P.; Rohlfing, C. M. J. Chem. Phys. 1989, 91, 2373.
33. Kendrick, B.; Pack, R. T. J. Chem. Phys. 1995, 102, 1994.
34. Press W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes in Fortran: The Art of Scientific Computing, 2nd ed.; Cambridge University Press: New York, 1992; p 644.
35. -) only odd-numbered rotational states are allowed by symmetry
36. Varandas, A. J. C. Mol. Phys. 1995, 85, 1159.
37. Meijer, A. J. H. M.; Goldfield, E. M. Phys. Chem. Chem. Phys., submitted.
38. Goldfield, E. M.; Meijer, A. J. H. M. J. Chem. Phys. 2000, 113, 11055.
39. Kuppermann, A. Isr. J. Chem. 1969, 7, 303.
40. van der Zande, W. J.; Zhang, R.; Zare, R. N.; McKendrick, K. G.; Valentini, J. J. J. Phys. Chem. 1991, 95, 5, 8205.
41. Rubahn, H.-G.; van der Zande, W. J.; Zhang, R.; Bronikowski, M. J.; Zare, R. N. Chem. Phys. Lett. 1991, 186, 154.
42. Ebert, V.; Schulz, C.; Volpp, H.-R.; Wolfram, J.; Monkhouse, P. hr. J. Chem. 1999, 39, 1.
43. Schulz, C.; Volpp, H.-R.; Wolfram, J. In Chemical Dynamics in Extieme Environments; Dressler, R., Ed.; World Scientific: Singapore, in press.
44. 2∏) product radicals formed in the vibrational ground state and in the first vibrational excited state can be detected. As a consequence, in the reaction cross section measurements at higher collision energies where significant amounts of OH(v > 1) can be produced, the contribution of the higher OH product vibrational states to the total reactive cross section had to be estimated by extrapolation.
45. Troe, J. 28th Symposium (International) on Combustion; The Combustion Institute: Pittsburgh, PA, in press.
46. Harding, L. B.; Troe, J.; Ushakov, V. G. Phys. Chem. Chem. Phys. 2000,2,631.