5698 J. Phys. Chem. A, Vol. 103, No. 29, 1999
Hoyermann et al.
(23) CRC Handbook of Chemistry and Physics, 75th ed.; CRC Press:
Boca Raton, FL, 1994.
Acknowledgment. The authors thank Dr. C. Fittschen and
Prof. H. Hippler for valuable discussions and for providing
results of their work prior to publication. M.O. thanks Prof. K.
Scherzer for continuous support. Funding by the Deutsche
Forschungsgemeinschaft (SFB 357 “Molekulare Mechanismen
Unimolekularer Prozesse”) and the Fonds der Chemischen
Industrie is gratefully acknowledged. The ab initio calculations
were carried out at the Regionales Rechenzentrum fu¨r Nieder-
sachsen Hannover.
(24) Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F., Jr.; Kerr,
J. A.; Troe, J. J. Phys. Chem. Ref. Data 1992, 21, 1125.
(25) Beyer, T.; Swinehart, D. F. Comm. Assoz. Comput. Mach. 1973,
16, 379. Astholz, D. C.; Troe, J.; Wieters, W. J. Chem. Phys. 1979, 70,
5107.
(26) Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics; Oxford
University Press: New York, 1996.
(27) Radzig, A. A.; Smirnov, B. M. Reference Data on Atoms,
Molecules, and Ions; Springer Series in Chemical Physics 31; Springer-
Verlag: Berlin, 1985.
(28) Weaver, A.; Arnold, D. W.; Bradforth, S. E.; Neumark, D. M. J.
Chem. Phys. 1991, 94, 1740.
(29) Ishiwata, T.; Tanaka, I.; Kawaguchi, K.; Hirota, E. J. Chem. Phys.
1985, 82, 2196.
References and Notes
(1) (a) Atkinson, R. Int. J. Chem. Kinet. 1997, 29, 99. (b) Heicklen, J.
AdV. Photochem. 1988, 14, 177.
(2) Slagle, I. R.; Sarzyn´ski, D.; Gutman, D.; Miller, J. A.; Melius, C.
F. J. Chem. Soc., Faraday Trans. 2 1988, 84, 491.
(3) Rohde, G. Ph.D. Dissertation, Go¨ttingen, 1991.
(4) Biggs, P.; Canosa-Mas, C. E.; Fracheboud, J.-M.; Shallcross, D.
E.; Wayne, R. P. J. Chem. Soc., Faraday Trans. 1995, 91, 817.
(5) Hoyermann, K.; Seeba, J.; Olzmann, M.; Viskolcz. B. Ber. Bunsen-
Ges. Phys. Chem. 1997, 101, 538.
(6) Orlando, J. J.; Tyndall, G. S.; Bilde, M.; Ferronato, C.; Wallington,
T. J.; Vereecken, L.; Peeters, J. J. Phys. Chem. A 1998, 102, 8116.
(7) Schneider, W. F.; Wallington, T. J.; Barker, J. R.; Stahlberg, E. A.
Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 1850.
(30) Pacansky, J.; Schrader, B. J. Chem. Phys. 1983, 78, 1033.
(31) Hase, W. L.; Schlegel, H. B. J. Phys. Chem. 1982, 86, 3901.
(32) Marcus, R. A.; Rice, O. K. J. Phys. Colloid Chem. 1951, 55, 894.
Marcus, R. A. J. Chem. Phys. 1952, 20, 359.
(33) Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.;
Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M.
A.; 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. J. P.; Pople, J. A. Gaussian 92, revision E.1; Gaussian Inc.:
Pittsburgh, PA, 1992.
(34) Pople, J. A.; Scott, A. P.; Wong, M. W. Isr. J. Chem. 1993, 33,
345. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
(35) Caralp, F.; Devolder, P.; Fittschen, C.; Gomez, N.; Hippler, H.;
Me´reau, R.; Rayez, M. T.; Striebel, F.; Viskolcz, B. To be published.
(36) Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just,
Th.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J.
Phys. Chem. Ref. Data 1992, 21, 411.
(37) Baulch, D. L.; Campbell, I. M.; Chappel, J. M. J. Chem. Soc.,
Faraday Trans. 1 1984, 80, 617.
(38) Park, J.-Y.; Gutman, D. J. Phys. Chem. 1983, 87, 1844.
(39) Frost, M. J.; Smith, I. W. M. J. Chem. Soc., Faraday Trans. 1990,
86, 1751.
(40) Pechukas, P.; Light, J. C. J. Chem. Phys. 1965, 42, 3281.
(41) Olzmann, M. Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 533.
(42) Troe, J. J. Chem. Phys. 1983, 79, 6017.
(43) Schott, R.; Schlu¨tter, J.; Olzmann, M.; Kleinermanns, K. J. Chem.
Phys. 1995, 102, 8371. Ziemer, H.; Do´be´, S.; Wagner, H. Gg.; Olzmann,
M.; Viskolcz, B.; Temps, F. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 897.
(44) Levine, R. D.; Bernstein, R. B. Molecular Reaction Dynamics and
Chemical ReactiVity; Oxford University Press: New York, 1987.
(45) Olzmann, M.; Gebhardt, J.; Scherzer, K. Int. J. Chem. Kinet. 1991,
23, 825.
(46) Oref, I.; Tardy, D. C. Chem. ReV. 1990, 90, 1407.
(47) Batt, L. Int. J. Chem. Kinet. 1979, 11, 977.
(48) Baldwin, A. C.; Barker, J. R.; Golden, D. M.; Hendry, D. G. J.
Phys. Chem. 1977, 81, 2483.
(8) Bartels, M.; Edelbu¨ttel-Einhaus, J.; Hoyermann, K. 22nd Symposium
(International) on Combustion; The Combustion Institute: Pittsburgh, PA,
1988; p 1041.
(9) Becker, E.; Wille, V.; Rahman, M. M.; Schindler, R. N. Ber.
Bunsen-Ges. Phys. Chem. 1991, 95, 1173.
(10) Paltenghi, R.; Ogryzlo, E. A.; Bayes, K. D. J. Phys. Chem. 1984,
88, 2595.
(11) Seeley, J. V.; Jayne, J. T.; Molina, M. J. Int. J. Chem. Kinet. 1993,
25, 571.
(12) Harding, L. B.; Klippenstein, S. J. Private communication, 1998.
(13) Tsang, W.; Herron, J. T. J. Phys. Chem. Ref. Data 1991, 20, 609.
(14) Biggs, P.; Canosa-Mas, C. E.; Fracheboud, J. M.; Parr, R. P.; Caralp,
F. J. Chem. Soc., Faraday Trans 1993, 89, 4163.
(15) Seakins, P. W.; Leone, S. R. J. Phys. Chem. 1992, 96, 4478.
(16) To be published in the context of other alkyl radical + O reactions,
see also the following. Hack, W.; Hoyermann, K.; Kersten, C.; Lendvay,
G.; Olzmann, M.; Viskolcz, B. Proc. Int. Symp. Gas Kinet., 15th 1998, p
113.
(17) Lindner, J.; Loomis, R. A.; Klaassen, J. J.; Leone, S. R. J. Chem.
Phys. 1998, 108, 1944.
(18) Hoyermann, K.; Sievert, R. 17th Symposium (International) on
Combustion; The Combustion Institute: Pittsburgh, PA, 1979; p 517.
(19) Forst, W. Theory of Unimolecular Reactions; Academic Press: New
York, 1973.
(20) Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular
Reactions, 2nd ed.; Wiley: Chichester, 1996.
(21) Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recom-
bination Reactions; Blackwell: Oxford, 1990.
(22) Olzmann, M.; Kraka, E.; Cremer, D.; Gutbrod, R.; Andersson, S.
J. Phys. Chem. A 1997, 101, 9421.
(49) Batt, L. Int. ReV. Phys. Chem. 1987, 6, 53.
(50) Batt, L.; Milne, R. T. Int. J. Chem. Kinet. 1977, 9, 549.