A two transition state model for radical-molecule reactions: Applications to isomeric branching in the OH-isoprene reaction

Journal of Physical Chemistry A

Volumn 111, Issue 25, 2007, Pages 5582-5592

  Greenwald, Erin E ^a   North, Simon W ^a   Georgievskii, Yuri ^b   Klippenstein, Stephen J ^c  

^a TEXAS A AND M UNIVERSITY   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

^c ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ISOMERIC BRANCHING; PHASE SPACE THEORY; RADICAL-MOLECULE REACTIONS; TRANSITION STATE MODELS;

HIGH PRESSURE EFFECTS; ISOMERS; MATHEMATICAL MODELS; REACTION KINETICS; STATE SPACE METHODS; STATISTICAL METHODS;

QUANTUM CHEMISTRY;

1,3 BUTADIENE DERIVATIVE; HEMITERPENE; HYDROXYL RADICAL; ISOPRENE; PENTANE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRICITY; ISOMERISM; KINETICS; QUANTUM THEORY; TEMPERATURE;

ALGORITHMS; BUTADIENES; ELECTROSTATICS; HEMITERPENES; HYDROXYL RADICAL; ISOMERISM; KINETICS; MODELS, MOLECULAR; PENTANES; QUANTUM THEORY; TEMPERATURE;

EID: 34447529250     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp071412y     Document Type: Article

References (88)

1. Finlayson-Pitts, B. J.; Pitts, J. N., Jr. Chemistry of the Upper and Lower Atmosphere; Academic Press: San Diego, 2000.
2. Fuentes, J. D.; Lerdau, M.; Atkinson, R.; Baldocchi, D.; Bottenheim, J. W.; Ciccioli, P.; Lamb, B.; Geron, C.; Gu, L.; Guenther, A.; Sharkey, T. D.; Stockwell, W. Bull. Am. Meteor. Soc. 2000, 81, 1537.
3. Guenther, A.; Hewitt, C. N.; Erickson, D.; Fall, R.; Geron, C.; Graedel, T.; Harley, P.; Klinger, L.; Lerdau, M.; et al. J. Geophys. Res. 1995, 100, 8873.
4. Kroll, J. H.; Ng, N. L.; Murphy, S. M.; Flagan, R. C.; Seinfeld, J. H. Geophys. Res. Lett. 2005, 32, L18808.
5. Kroll, J. H.; Ng, N. L.; Murphy, S. M.; Flagan, R. C.; Seinfeld, J. H. Environ. Sci. Technol. 2006, 40, 1869.
6. Surratt, J. D.; Murphy, S. M.; Kroll, J. H.; Ng, N. L.; Hildebrandt, L.; Sorooshian, A,; Szmigielski, R.; Mermeylen, R.; Maenhaut, W.; Claeys, M.; Flagan, R. C.; Seinfeld, J. H. J. Phys. Chem. A 2006, 110, 9665.
7. Dommen, J.; Metzger, A.; Duplissy, J.; Kalberer, M.; Alfarra, M. R.; Gascho, A.; Weingartner, E.; Prevot, A. S. H.; Verheggen, B.; Baltensperger, U. Geophys. Res. Lett. 2006, 33, L13805.
8. Edney, E. O.; Kleindienst, T. E.; Jaoui, M.; Lewandowski, M.; Offenberg, J. H.; Wang, W.; Claeys, M. Atmos. Environ. 2005, 39, 5281.
9. Lim, H.-J.; Carlton, A. G.; Turpin, B. J. Environ. Sci. Technol. 2005, 39, 4441.
10. Altieri, K. E.; Carlton, A. G.; Lim, H.-J.; Turpin, B. J.; Seitzinger, S. P. Environ. Sci. Technol. 2006, 40, 4956.
11. Carlton, A. G.; Turpin, B. J.; Lim, H.-J.; Altieri, K. E.; Seitzinger, S. Geophys. Res. Lett. 2006, 33, L06822.
12. Santos, L. S.; Dalmázio, I.; Eberlin, M. N.; Claeys, M.; Augusti, R. Rapid Commun. Mass Spectrom. 2006, 20, 2104.
13. -1.
14. Atkinson, R.; Aschmann, S. Int. J. Chem. Kinet. 1984, 16, 1175.
15. Atkinson, R.; Aschmann, S. M.; Winer, A. M.; Pitts, J. N., Jr. Int. J. Chem. Kinet. 1982, 14, 507.
16. Atkinson, R. J. Phys. Chem. Ref. Data 1994, 2, 1.
17. Atkinson, R. Chem. Rev. 1985, 85, 69.
18. Campuzano-Jost, P.; Williams, M. B.; D'Ottone, L.; Hynes, A. Geophys. Res. Lett. 2000, 27, 693.
19. Cox, R. A.; Derwent, R. G.; Williams, M. R. Environ. Sci. Technol. 1980, 14, 57.
20. Chuong, B.; Stevens, P. S. J. Geophys. Res. 2002, 107, 4162.
21. Gill, K. J.; Hites, R. A. J. Phys. Chem. A 2002, 106, 2538.
22. Iida, Y.; Obi, K.; Imamura, T. Chem. Lett. 2002, 8, 792.
23. Kleindienst, T. E.; Harris, G. W.; Pitts, J. N., Jr. Environ. Sci. Technol. 1982, 16, 844.
24. McGivern, W. S.; Suh, I.; Clinkenbeard, A. D.; Zhang, R.; North, S. W. J. Phys. Chem. A 2000, 104, 6609.
25. Ohta, T. J. Phys. Chem. 1983, 87, 1209.
26. Park, J.; Jongsma, C. G.; Zhang, R.; North, S. W. J. Phys. Chem. A 2004, 108, 10688.
27. Siese, M.; Koch, R. Fittschen, C.; Zetzsch, C. The Proceedings of EUROTRAC Symposium '94; Borrell, PmM., et al., Eds.; SPB Academic Publishing bv.: The Hague, The Netherlands, 1994; pp 115-119.
28. Spangenberg, T.; Köhler, S.; Hansmann, B.; Wachsmuth, U.; Abel, B.; Smith, M. A. J. Phys. Chem. A 2004, 108, 7527.
29. Stevens, P. S.; Seymour, E.; Li, Z. J. Phys. Chem. A 2000, 104, 5989.
30. Zhang, R.; Suh, L; Lei, W.; Clinkenbeard, A.; North, S. W. J. Geophys. Res. 2000, 105, 24627.
31. Chuong, B.; Stevens, P. S. J. Phys. Chem. A 2000, 104, 5230.
32. Atkinson, R.; Arey, J. Atmos. Environ. 2003, 37, S197.
33. Park, J.; Jongsma, C. G.; Zhang, R.; North, S. W. Phys. Chem. Chem. Phys. 2003, 5, 3638.
34. Greenwald, E. E.; Anderson, K. C.; Park, J.; Kim, K.; Reich, B. J. E.; Miller, S. A.; North, S. W. J. Phys. Chem. A 2005, 109, 7915.
35. Greenwald, E. E.; Ghosh, B.; Anderson, K. C.; North, S. W. Manuscript in preparation.
36. Peeters, J.; Boullart, W.; Hoeymissen, J. V. The Proceedings of EUROTRAC Symposium '94; Borrell, PmM., et al., Eds.; SPB Academic Publishing bv: The Hague, The Netherlands, 1994; Vol. 14, p 110.
37. Peeters, J.; Boullart, W.; Pultau, V.; Vanderberk, S.; Vereecken, L. J. Phys. Chem. A 2007, ASAP.
38. Lee, W.; Baasandorj, M.; Stevens, P. S.; Hites, R. A. Environ. Sci. Technol. 2005, 39, 1030.
39. Francisco-Márquez, M.; Alvarez-Idaboy, J. R.; Galano, A.; Vivier-Bunge, A. Phys. Chem. Chem. Phys. 2003, 5, 1392.
40. Lei, W.; Zhang, R. J.; McGivern, W. S.; Derecskei-Kovacs, A.; North, S. W. Chem. Phys. Lett. 2000, 326, 109.
41. Greenwald, E. E.; North, S. W.; Georgievskii, Y.; Klippenstein, S. J. J. Phys. Chem. A 2005, 109, 6031.
42. Georgievskii, Y. and Klippenstein, S. J. J. Chem. Phys. 2005, 122, 194103.
43. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
44. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
45. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
46. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
47. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
48. Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comp. Chem. 1983, 4, 294.
49. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
50. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Kiene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Parkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
51. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
52. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
53. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 275.
54. Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem. Phys. Lett. 1990, 166, 281. Head-Gordon, M.;
55. Head-Gordon, T. Chem. Phys. Lett. 1994, 220, 122.
56. Saebo, S.; Almlof, J. Chem. Phys. Lett. 1989, 154, 83.
57. MOLPRO is a package of ab initio programs written by H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, and T. Thorsteinsson.
58. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
59. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
60. Hariharan, P. C.; Pople, J. A. Mol. Phys. 1974, 27, 209.
61. Gordon, M. S. Chem. Phys. Lett. 1980, 76, 163.
62. Hariharan, P. C.; Pople, J. A. Theo. Chim. Acta 1973, 28, 213.
63. Blaudeau, J.-P.; McGrath, M. P.; Curtiss, L. A.; Radom, L. J. Chem. Phys. 1997, 107, 5016.
64. Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; DeFrees, D. J.; Pople, J. A.; Gordon, M. S. J. Chem. Phys. 1982, 77, 3654.
65. Binning, R. C., Jr.; Curtiss, L. A. J. Comp. Chem. 1990, 11, 1206.
66. Rassolov, V. A.; Pople, J. A.; Ratner, M. A.; Windus, T. L. J. Chem. Phys. 1998, 109, 1223.
67. Rassolov, V. A.; Ratner, M. A.; Pople, J. A.; Redfern, P. C.; Curtiss, L. A. J. Comput. Chem. 2001, 22, 976.
68. VARIFLEX, A Program for Flexible Transition State Theory, S. J. Klippenstein, A. F. Wagner, S. H. Robertson, R. C. Dunbar, D. M. Wardlaw, at http://chemistry.anl.gov/chem.dyn/VariFlex/index.html (1999).
69. Hirschfelder, J. O.; Wigner, E. J. Chem. Phys. 1939, 7, 616.
70. Miller, W. H. J. Chem. Phys. 1976, 65, 2216.
71. Chesnavich, W. J.; Bass, L.; Su, T.; Bowers, M. T. J. Chem. Phys. 1981, 74, 2228.
72. Rai, S. N.; Truhlar, D. G. J. Chem. Phys. 1983, 79, 6046.
73. Klippenstein, S. J.; Khundkar, L. R.; Zewail, A. H.; Marcus, R. A. J. Chem. Phys. 1988, 89, 4761.
74. Young, D. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems; Wiley-Interscience: New York, 2001.
75. Traetteberg, M.; Paulen, G.; Cyvin, S. J.; Panchenko, Y. N.; Mochalov, V. I. J. Mol. Struct. 1984, 116, 141.
76. (and citations therein including: Compton, D. A. C. J. Chem. Soc., Perkin Trans. 2 1977, 1311).
77. 56a to approximately correct for quantum effects, as described in ref 56b.
78. (a) Pitzer, K. S.; Gwinn, W. D. J. Chem. Phys. 1942, 10, 428.
79. (b) Miller, J. A.; Klippenstein, S. J.; Robertson, S. H. J. Phys. Chem. A 2000, 104, 7525.
80. Vakhtin, A. B.; Murphy, J. E.; Leone, S. R. J. Phys. Chem. A 2003, 107, 10055.
81. Sims, I. R.; Smith, I. W. M.; Bocherel, P.; Defrance, A.; Travers, D.; Rowe, B. R. J. Chem. Soc. Faraday Trans. 1994, 90, 1473.
82. Jenkin, M. E.; Boyd, A. A.; Lesclaux, R. J. Atmos. Chem. 1998, 29, 267.
83. Jenkin, M. E.; Hayman, G. D. J. Chem. Soc. Faraday Trans. 1995, 91, 1911.
84. Atkinson, R.; Aschmann, S. M.; Tuazon, E. C.; Arey, J.; Zielinksa, B. Int. J. Chem. Kinet. 1989, 21, 593.
85. Zhao, J.; Zhang, R.; Fortner, E. C.; North, S. W. J. Am. Chem. Soc. 2004, 126, 2686.
86. Paulson, S. E.; Flagan, R. C.; Seinfeld, J. H. Int. J. Chem. Kinet. 1992, 24, 79.
87. One inadequacy of the present master equation treatment is that it ignores any flux that goes from a well to the van der Waals region and then back to a different well. However, such effects are expected to be minimal and furthermore should increase the stabilization rate and thus make our predictions even more discordant with experiment.
88. http://srdata.nist.gov (citing Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold Co.: New York, 1979).