OH Radical Yield from Ozone-Alkene Reactions
J. Phys. Chem. A, Vol. 104, No. 33, 2000 7833
(15) Atkinson, R. J. Phys. Chem. Ref. Data 1997, 26, 215-290.
(16) Paulson, S. E.; Chung, M.; Hasson, A. J. Phys. Chem. A 1999,
103, 8125-8138.
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 B.2; Gaussian
Inc.: Pittsburgh, PA, 1995.
(17) Hatakeyama, S.; Kobayashi, H.; Lin, Z.-Y.; Takagi, H.; Akimoto,
H. J. Phys. Chem. 1986, 90, 4131-4135.
(39) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb,
M. A.; Cheeseman, J. R.; Zakrzewski, V. J.; Montgomery, J. A., Jr.;
Strapmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A.
D.;Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi,
M.; Cammi, R.; Mannucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.;
Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick,
D. K.;Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.;
Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi,
I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.;
Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M.
W.; Johnson, B. G.; Chen, W. Wong, M. W.; Andres, J. L.; Head-Gordon,
M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.6; Gaussian,
Inc.: Pittsburgh, PA, 1998.
(40) Grosjean, D.; Friedlander, S. K. Formation of Organic Aerosols
from Cyclic Olefins and Di-olefins. In Character and Origins of Smog
Aerosols; Hidy, G. M., Ed.; Wiley: New York, 1979; p 435-473.
(41) Pandis, S. N.; Harley, R. H.; Cass, G. R.; Seinfeld, J. H. Atmos.
EnViron. 1992, 27A, 2403-2416.
(42) Miller, L. A.; Barker, J. R. J. Chem. Phys. 1996, 105, 1383-1391.
(43) Bailey, P. S. Ozonation in Organic Chemistry; Academic Press:
New York, 1982; Vol. 2.
(44) Wilsey, S.; Bernardi, F.; Olivucci, M.; Robb, M. A.; Murphy, S.;
Adam, W. J. Phys. Chem. A 1999, 103, 1669-1677.
(45) Rickard, A. R.; Johnson, D.; McGill, C. D.; Marston, G. J. Phys.
Chem. A 1999, 103, 7656-7664.
(46) Gutbrod, R.; Meyer, S.; Rahman, M. M.; Schindler, R. N. Int. J.
Chem. Kinet. 1997, 29, 717-723.
(18) Hatakeyama, S.; Kobayashi, H.; Akimoto, H. J. Phys. Chem. 1984,
88, 4736-4739.
(19) Olzmann, M.; Kraka, E.; Cremer, D.; Gutbrod, R. Anderson, S. J.
Phys. Chem. A 1997, 101, 9421-9429.
(20) O’Neal, H. E.; Blumstein, C. Int. J. Chem. Kinet. 1973, 5, 397-
413.
(21) Cremer, D. J. Am. Chem. Soc. 1981, 103, 3619-3626.
(22) Dewar, M. J. S.; Hwang, J. C.; Kuhn, D. R. J. Am. Chem. Soc.
1991, 113, 735-741.
(23) Anglada, J. M.; Bofill, J. M.; Olivella, S.; Sole, A. J. Am. Chem.
Soc. 1996, 118, 4636-4647.
(24) Gutbrod, R.; Schindler, R. N.; Kraka, E. Cremer, D. Chem. Phys.
Lett. 1996, 252, 221-229.
(25) Anglada, J. M.; Crehuet, R.; Bofill, J. M. Chem. Eur. J. 1999, 5,
1809-1822.
(26) Atkinson, R. J. J. Phys. Chem. Ref. Data 1994, Monograph 2,
1-216.
(27) Kramp, F.; Paulson, S. E. J. Phys. Chem. A 1998, 102, 2685-
2690.
(28) Jenkin, M. E.; Hayman, G. D. J. Chem. Soc., Faraday Trans. 1995,
91, 1911-1922.
(29) Lightfoot, P. D.; Cox, R. A.; Crowley, J. N.; Destriau, M.; Hayman,
G. D.; Jenkin, M. E.; Moortgat, G. K.; Zabel, F. Atmos. EnViron. 1992,
26A, 1805-1961.
(30) DeMore, W. B.; Sander, S. P.; Howard, C. J.; Ravishankara, A.
R.; Golden, D. M.; Kolb, C. E.; Hampson, R. F.; Kurylo, M. J.; Molina,
M. J. Chemical Kinetics and Photochemical Data for Use in Stratospheric
Modeling-EValuation Number 12; Publication 97-4; Jet Propulsion Labora-
tory: Pasadena, CA, 1997.
(31) Klein, T.; Barnes, I.; Becker, K. H.; Fink, E. H.; Zabel, F. J. Phys.
Chem. 1984, 88, 5020-5025.
(32) Atkinson, R. Chem. ReV. 1985, 85, 69-201.
(33) Atkinson, R. J. Phys. Chem. Ref. Data 1989, Monograph 1, 1.
(34) Shetter, R. E.; Davidson, J. A.; Cantrell, C. A.; Calvert, J. G. ReV.
Sci. Instrum. 1987, 58, 1427-1428.
(35) Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
(36) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56,
2257-2261.
(37) Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-
222.
(47) Mihelcic, D.; Heitlinger, M.; Kley, D.; Musgen, P.; Volz-Thomas,
A. Chem. Phys. Lett. 1999, 301, 559-64.
(48) Neeb, P.; Moortgat, G. K. J. Phys. Chem. 1999, 103, 9003-9012.
(49) Orzechowska, G. E.; Paulson, S. E., research in progress.
(50) McGill, C.; Rickard, A.; Johnson, D.; Marston, G. Chemosphere
1999, 38, 1205-1212.
(51) Chew, A. A.; Atkinson, R. J. Geophys. Res. 1996, 101, 28649-
28653.
(52) Fenske, J. D.; Kuwata, K. T.; Houk, K. N.; Paulson, S. E. J. Phys.
Chem. A 2000, 104, in press.
(53) Although high-level methods were used to compute the single-
point energies, they may nevertheless be inadequate. The CCSD(T) method
can be expected to be unreliable in treating systems with significant diradical
character. Although CASPT2 is an excellent method for simultaneous
treatment of static and dynamic electron correlation in diradicals, large active
spaces are often required. Agreement between the experimental and CASPT2
activation barriers for the thermal decomposition of 1,2-dioxetane required
use of a (12, 10) active space.44 The analogous space for the ethene primary
ozonide, including the relevant σ/σ* (C-H) orbitals, would be (20, 17),
far larger than the (6, 6) space employed by Anglada et al.25
(38) 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.; Raghavachari, K.; 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. O.; Replogle, E. S.; Gomperts, R.; Martin, R. L.;