Theoretical study of the kinetics of the hydrogen abstraction from methanol. 3. Reaction of methanol with hydrogen atom, methyl, and hydroxyl radicals

Journal of Physical Chemistry A

Volumn 103, Issue 19, 1999, Pages 3750-3765

  Jodkowski, Jerzy T ^a,c   Rayez, Marie Thérèse ^a   Rayez, Jean Claude ^a   Bérces, Tibor ^b   Dóbé, Sándor ^b  

^a CNRS   (France)

^b CTRL RES INSTITUTE FOR CHEMISTRY   (Hungary)

^c WROCLAW MEDICAL UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000422882     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984367q     Document Type: Article

References (63)

1. (a) Eyzat, P. Rev. Assoc. Fr. Tech. Pet. 1975, 230, 31.
2. (b) Aronowitz, D.; Naegell, D. W.; Classman, I. J. Phys. Chem. 1977, 81, 2555.
3. (c) Westbrook, C. K.; Dryer, F. L. Combust. Flame 1980, 37, 171.
4. (d) Norton, T. S.; Dryer, F. L. Int. J. Chem. Kinet. 1990, 22, 219.
5. (a) Dóbé, S.; Bérces, T.; Turányi, T.; Márta, F.; Grussdorf, J.; Temps, F.; Wagner, H. Gg. J. Phys. Chem. 1996, 100, 19864.
6. (b) Johnson, R. D., III; Hudgens, J. W. J. Phys. Chem. 1996, 100, 19874.
7. (c) Dertinger, S.; Geers, A.; Kappert, J.; Wiebrecht, J. Faraday Discuss. R. Soc. 1995, 102, 31.
8. Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471.
9. Grotheer, H. H.; Kelm, S.; Driver, H. S. T.; Hutcheon, R. J.; Lockett, R. D.; Robertson, G. N. Ber. Bunsen-Ges. Phys. Chem. 1992, 96, 1360.
10. Hoyermann, K.; Sievert, R.; Wagner, H. Gg. Ber. Bunsen-Ges. Phys. Chem. 1981, 85, 149.
11. Meagher, J. F.; Kim, P.; Lee, J. H.; Timmons, R. B. J. Phys. Chem. 1974, 78, 2650.
12. Vandooren, J.; Van Tiggelen, P. J. Experimental Investigation of Methanol Oxidation in Flames: Mechanisms and Rate Constants of Elementary Steps; Symp. Combust. 18; Combustion Institute: Pittsburgh, 1981; p 473.
13. Aders, W. K. Reactions of H-Atoms with Alcohols; Weinberg, F., Ed.; Combustion Institute, European Symposium; Academic Press; London 1973, 1, 19.
14. Warnatz, J. Rate Coefficients in the C/H/O System Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag: New York, 1984; p 197.
15. Spindler, K.; Wagner, H. Gg. Ber. Bunsen-Ges. Phys. Chem. 1983, 86, 2.
16. Dóbé, S.; Bérces, T.; Temps, F.; Wagner, H. Gg.; Ziemer, H. In Proceedings of the 25th Symposium (International) on Combustion; Combustion Institute: Pittsburgh, 1994; p 775.
17. Dóbé, S.; Otting, M.; Temps, F.; Wagner, H. Gg.; Ziemer, H. Ber. Bunsen-Ges. Phys. Chem. 1993, 97, 877.
18. Lendvay, G.; Bérces, T.; Márta, F. J. Phys. Chem. A 1997, 101, 1588.
19. Kerr, J. A.; Personage, M. J. Evaluated Kinetic Data on Gas-Phase Hydrogen Transfer Reactions of Methyl Radicals; Butterworth: London, 1976; p 95.
20. (a) Campion, A.; Williams, F. J. Am. Chem. Soc. 1972, 94, 7633.
21. (b) Hudson, R. L.; Shiotani, M.; Williams, F. Chem. Phys. Lett. 1977, 48, 193.
22. (c) Doba, T.; Ingold, K. U.; Siebrand, W.; Wildman, T. A. Faraday Discuss. Chem. Soc. 1984, 78, 175.
23. (d) Doba, T.; Ingold, K. U.; Siebrand, W.; Wildman, T. A. J. Phys. Chem. 1984, 88, 3165.
24. Tachikawa, H.; Hokari, N.; Yoshida, H. J. Phys. Chem. 1993, 97, 10035.
25. Bowman, C. T. Combust. Flame 1975, 25, 343.
26. Osif, T. L.; Simonaitis, R.; Heicklen, J. J. Photochem. 1975, 4, 233.
27. Campbell, I. M.; McLaughlin, D. F.; Handy, B. J. Chem. Phys. Lett. 1976, 39, 362.
28. Ravishankara, A. R.; Davis, D. D. J. Phys. Chem. 1978, 82, 2852.
29. Overend, R.; Paraskevopoulos, G. J. Phys. Chem. 1978, 82, 1329.
30. Hägele, J.; Lorenz, K.; Rhasa, D.; Zellner, R. Ber. Bunsen-Ges. Phys. Chem. 1983, 87, 1023.
31. Meier, V.; Grotheer, H. H.; Just, T. Chem. Phys. Lett. 1984, 106, 97.
32. Meier, V.; Grotheer, H. H.; Rickert, G.; Just, T. Ber. Bunsen-Ges. Phys. Chem. 1985, 89, 325.
33. Greenhill, P. G.; O'Grady, V. O. Aust. J. Chem. 1986, 39, 1775.
34. Wallington, T. J.; Kurylo, M. J. Int. J. Chem. Kinet. 1987, 79, 1015.
35. Hess, W. P.; Tully, F. P. J. Phys. Chem. 1989, 93, 1944.
36. Pardo, L.; Banfelder, J. R.; Osman, R. J. Am. Chem. Soc. 1992, 114, 2382.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox D. J.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Pople, J. A. Gausssian Inc.: Pittsburgh, PA, 1993.
38. Gaussian 92/DFT, revision F. 2; Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision D. 3; Gausssian Inc.: Pittsburgh, PA, 1995.
39. Hehre, W. J.; Radom, L.; Schleyer, P.v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory, Wiley: New York, 1986.
40. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
41. Jodkowski, J. T.; Rayez, M. T.; Rayez, J. C.; Bérces, T.; Dóbé, S. J. Phys. Chem. A, 1998, 102, 9219; J. Phys. Chem. A, 1998, 102, 9230.
42. Jodkowski, J. T.; Rayez, M. T.; Rayez, J. C.; Bérces, T.; Dóbé, S. J. Phys. Chem. A, 1998, 102, 9219; J. Phys. Chem. A, 1998, 102, 9230.
43. (a) Pople, J. A.; Head-Gordon, M.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622.
44. (b) Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1990, 93, 2537.
45. (c) Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
46. (d) Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.
47. (a) Chase, N. W., Jr.; Davies, C. A.; Downey, J. R., Jr.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. J. Phys. Chem. Ref. Data 1995, 14, suppl. 1 (JANAF Thermochemical Tables, 3rd ed.).
48. (b) Gluschko, V. P.; Gurvich, L. V.; Bergman, G. A.; Veyts, I. V.; Medvedeev, V. A.; Chachkuruzov, G. A.; Yungman, V. S. Termodinamitcheskoe Svoistva Individualnych Vestchestv; Nauka: Moscow, 1974.
49. (c) Benedict, W. S.; Gailer, N.; Plyler, E. K. J. Chem. Phys. 1956, 24, 1139.
50. (a) DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J. Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation No. 11; JPL Publ. 94-26; NASA Panel for Data Evaluation; Jet Propulsion Laboratory, California Institute of Technology: Pasadena, 1994; p 194.
51. (a) DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J. Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation No. 11; JPL Publ. 94-26; NASA Panel for Data Evaluation; Jet Propulsion Laboratory, California Institute of Technology: Pasadena, 1994; p 194.
52. (a) Melius, C. F. In Chemistry and Physics of Energetic Materials; Bulusu, S. N., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1990.
53. (b) Ho, P.; Melius, C. F. J. Phys. Chem. 1995, 99, 2166.
54. (c) Allendorf, M. D.; Melius, C. F. J. Phys. Chem. 1993, 97, 720.
55. (a) Benson, S.W. Thermochemical Kinetics; 2nd ed.; Wiley: New York, 1976.
56. (b) Laidler, K. J. Theories of Chemical Reaction Rates; McGraw-Hill: New York, 1969.
57. (a) Johnston, H. S.; Rapp, D. J. Am. Chem. Soc. 1961, 83, 1.
58. (b) Johnston, H. S.; Heicklen, J. J. Chem. Phys. 1962, 66, 532.
59. (c) Johnston, H. S. Gas-Phase Reaction Rate Theory; The Ronald Press Co.: New York, 1966.
60. (a) Troe, J. J. Chem. Phys. 1981, 75, 226.
61. (b) Troe, J. J. Chem. Phys. 1983, 79, 6017.
62. (a) Forst, W.; Prášil, Z. J. Chem. Phys. 1969, 51, 3006.
63. (b) Hoare, M. R. J. Chem. Phys. 1970, 52, 5695.