Master Equation Analysis of Pressure-Dependent Atmospheric Reactions

Chemical Reviews

Volumn 103, Issue 12, 2003, Pages 4577-4591

  Barker, John R ^a   Golden, David M ^b  

^a UNIVERSITY OF MICHIGAN   (United States)

^b Stanford University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIMOLECULAR REACTIONS; INERTIA MOMENTS; RECOMBINATION REACTIONS;

ACTIVATION ENERGY; CARBON MONOXIDE; CHEMICAL BONDS; ENERGY TRANSFER; ISOMERIZATION; MOLECULAR VIBRATIONS; PHOTOOXIDATION; POTENTIAL ENERGY; RATE CONSTANTS; UPPER ATMOSPHERE;

ATMOSPHERIC CHEMISTRY;

EID: 0347815502     PISSN: 00092665     EISSN: None     Source Type: Journal    
DOI: 10.1021/cr020655d     Document Type: Article

References (149)

1. Seinfeld, J. H.; Pandis, S. N. Atmospheric Chemistry and Physics; John Wiley & Sons: New York, 1998.
2. Finlayson-Pitts, B. J.; Pitts, J. N., Jr. Chemistry of the Upper and Lower Atmosphere; Academic Press: San Diego, 2000.
3. Atkinson, R. J. Phys. Chem. Ref. Data 1994, Monograph No. 2.
4. Atkinson, R. Atmos. Environ. 2000, 34, 2063.
5. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Crowley, J. N.; Hampson, R. F.; Kerr, J. A.; Rossi, M. J.; Troe, J. Summary of Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry; IUPAC, 2001.
6. Sander, S. P.; Friedl, R. R.; DeMore, W. B.; Ravishankara, A. R.; Golden, D. M.; Kolb, C. E.; Kurylo, M. J.; Hampson, R. F.; Huie, R. E.; Moliria, M. J. ; Moortgat, G. K. Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling, Evaluation No. 13; Jet Propulsion Laboratory, 2000.
7. Tardy, D. C.; Rabinovitch, B. S. Chem. Rev. 1977, 77, 369.
8. Oref, I.; Tardy, D. C. Chem. Rev. 1990, 90, 1407.
9. Robinson, P. J.; Holbrook, K. A. Unimolecular Reactions; Wiley-Interscience: New York, 1972.
10. Forst, W. Theory of Unimolecular Reactions; Academic Press: New York, 1973.
11. Gilbert, R. G.; Smith, S. C. Theory of Unimolecular and Recombination Reactions; Blackwell Scientific: Oxford, 1990.
12. Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular Reactions, 2nd ed.; Wiley: Chichester, 1996.
13. Barker,J.R. Int.J. Chem. Kinet. 2001, 33, 232.
14. Barker,J.R.; Yoder,L.M.; King,K.D.J. Phys. Chem. A 2001, 105, 796.
15. Troe,J.J. Chem. Phys. 1977, 66, 4758.
16. Troe,J.J. Chem. Phys. 1977, 66, 4745.
17. Troe,J.J. Chem. Phys. 1992, 97, 288.
18. Troe,J. Chem. Rev. 2003, 103, 4565 (in this issue).
19. Oref,I.J. Phys. Chem. 1989, 93,3.
20. Hessler, J. P.; Ogren, P. J. J. Phys. Chem. 1996, 700, 984.
21. Hessler, J. P. J. Phys. Chem. 1996, 100, 2141.
22. Prezhdo, O. J. Phys. Chem. 1995, 99, 8633.
23. Pilling, M. J. Int. J. Chem. Kinet. 1989, 21, 267.
24. Pawlowska, I. Z.; Gardiner, W. C.; Oref, I. J. Phys. Chem. 1993, 97, 5024.
25. Kazakov, A.; Wang, H.; Frenklach, M. J. Phys. Chem. 1994, 95, 10598.
26. Wang, H.; Frenklach, M. Chem. Phys. Lett. 1993, 205, 271.
27. Barker, J. R.; Ortiz, N. F. Int. J. Chem. Kinet.2001, 33, 246.
28. Barker, J. R. MultiWell Program Suite, version 1.3.2; Ann Arbor, MI, 2003 (http://aoss.engin.umich.edu/multiwell/).
29. Gilbert, R. G.; Jordan, M. J. T.; Smith, S. C. UNIMOL Program Suite, Sydney, Australia, 1990.
30. Vereecken, L.; Huyberechts, G.; Peeters, J. J. Chem. Phys. 1997, 106, 6564.
31. Klippenstein, S. J.; Wagner, A. F.; Robertson, S. H.; Dunbar, R.; Wardlaw, D. M. VariFlex Software, version 1.0, 1999.
32. Mokrushin, V.; Tsang, W. ChemRate. A Calculational Data Base for Unimolecular Reactions; National Institute of Standards and Technology: Gaithersburg, MD, 2000.
33. Smith, S. C.; Diau, E. W.-G.; Schranz, H. W. UNIRATE, Energy and Angular Momentum Resolved Generalized Transition State Theory Fortran Code, 2001.
34. Beyer, T.; Swinehart, D. F. Comm. Assoc. Comput. Machines 1973, 16, 379.
35. Stein, S. E.; Rabinovitch, B. S. J. Chem. Phys. 1973, 58, 2438.
36. Truhlar, D. G.; Garrett, B. C. Acc. Chem. Res. 1980, 13, 440.
37. Benson, S. W. Thermochemical Kinetics, 2nd ed.; Wiley: New York, 1976.
38. Smith, G. P.; Golden, D. M. Int. J. Chem. Kinet. 1978, 10, 489.
39. Gorin, E. Acta Physicochim., URSS 1938, 9, 691.
40. Donahue, N. M.; Mohrschladt, R.; Dransfield, T. J.; Anderson, J. G.; Dubey, M. K. J. Phys. Chem. A 2001, 105, 1515.
41. Hippler, H.; Nasterlack, S.; Striebel, F. Phys. Chem. Chem. Phys. 2002, 4, 2959.
42. Robertshaw, J. S.; Smith, I. W. M. J. Phys. Chem. 1982, 86, 785.
43. Burkholder, J. R.; Hammer, P. D.; Howard, C. J. J. Phys. Chem. 1987, 91, 2136
44. Golden, D. M.; Smith, G. P. J. Phys. Chem. A 2000, 104, 3991.
45. Cheng, B.-M.; Lee, J.-W.; Lee, Y.-P. J. Phys. Chem. 1991, 95, 2814.
46. Nizkorodov, S. A.; Wennberg, P. O. J. Phys. Chem. A 2002, 106, 855.
47. Golden, D. M.; Barker, J. R.; Lohr, L. L. J. Phys. Chem. A 2003, submitted.
48. Troe, J. Int. J. Chem. Kinet. 2001, 33, 878.
49. Matheu, D. M.; Green, W. H., Jr. Int. J. Chem. Kinet. 2000, 32, 245.
50. Anastasi, C.; Smith, I. W. M. J. Chem. Soc. Faraday Trans. 2 1976, 72, 1459.
51. Brown, S. S.; Talukdar, B. K.; Ravishankara, A. R. Chem. Phys. Lett. 1999, 298, 277.
52. Dransfield, T. J.; Perkins, K. K.; Donahue, N. M.; Anderson, J. G.; Sprengnether, M. M.; Demerjian, K. L. Geophys. Res. Lett. 1999, 26, 687.
53. Wine, P. H.; Kreutter, N. M.; Ravishankara, A. R. J. Phys. Chem. 1979, 83, 3191.
54. Fulle, D.; Hamann, H. F.; Hippler, H.; Troe, J. J. Chem. Phys. 1998, 108, 5391.
55. Donahue, N. M.; Dubey, M. K.; Mohrsohladt, R.; Demerjian, K. L.; Anderson, J. G. J. Geophys. Res. 1997, 102, 6159.
56. D'Ottone, L.; Campuzano-Jost, P.; Bauer, D.; Hynes, A. J. J. Phys. Chem. A 2001, 105, 10538.
57. 1976 Standard Atmosphere Calculator; Digital Dutch, 2003.
58. U.S. Standard Atmosphere, 1976; U.S. Government Printing Office: Washington, DC, 1976.
59. Molina, M. J.; Rowland, F. S. Nature 1974, 249, 810.
60. Wallington,T.J.; Schneider,W.F.; Sehested,J.; Nieleen,O.J.J. Chem. Soc., Faraday Discuss. 1996, 100, 55.
61. Pinnook,S.; Shine,K.P.; Smyth,T.J.; Hurley,M.D.; Wallington,T.J.J. Geophys. Res. 1995, 100, 23227.
62. Ingle,L.M. Proc. West Virginia Acad. Sci. 1968, 40,1.
63. Tromp, T. K.; Ko, M. K. W.; Rodriguez, J. M.; Sze, N. D. Nature 1995, 376, 327.
64. Dixon, D. A.; Fernandez, R. STEP-HALOCSIDE/AFEAS Workshop, University College Dublin, Ireland, 1993.
65. Schneider, W. F.; Wallington, T. J.; Barker, J. R.; Stahlberg, E. A. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 1850.
66. Schneider, W. F.; Wallington, T. J. J. Phys. Chem. 1993, 97, 12783.
67. Schneider, W. F.; Nance, B. I.; Wallington, T. J. J. Am. Chem. Soc. 1995, 117, 478.
68. Wallington, T. J.; Hurley, M. D.; Schneider, W. F.; Sehested, J.; Nielsen, O. J. Chem. Phys. Lett. 1994, 218, 34.
69. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2001, 3, 2352.
70. Wallington, T. J.; Hurley, M. D.; Ball, J. C.; Kaiser, E. W. Environ. Sci. Technol. 1992, 26.
71. Edney, E. O.; Driscoll, D. J. Int. J. Chem. Kinet. 1992, 24, 1067.
72. Tuazon, E. C.; Atkinson, R. J. Atmos. Chem. 1993, 16, 301.
73. Bednarek, G.; Arguello, G. A.; Zellner, R. Ber. Bunsen-Ges. Phys. Chem. 1996, 100, 445.
74. Rattigan, O. V.; Rowley, D. M.; Wild, O.; Jones, R. L.; Cox, R. A. J. Chem. Soc., Faraday Trans. 1994, 90, 1819.
75. Wallington, T. J.; Hurley, M. D.; Fracheboud, J. M.; Orlando, J. J.; Tyndall, G. S.; Sehested, J.; Møgelberg, T. E.; Nielsen, O. J. J. Phys. Chem. 1996, 100, 18116.
76. Dibble, T. S. J. Phys. Chem. A 2002, 106, 6643.
77. Barker, J. R. MultiWell Program Suite, version 1.2.3; Ann Arbor, MI, 2002 (http://aoss.engin.umich.edu/multiwell/).
78. Wittig, C.; Nadler, I.; Reisler, H.; Noble, M.; Catanzarite, J.; Radhakrishnan, G. J. Chem. Phys. 1985, 83, 5581.
79. Reisler, H.; Wittig, C. In State-Resolved Simple Bond-Fission Reactions: Experiment and Theory; Barker, J. R., Ed.; JAI Press: Greenwich, CT, 1992; Vol. 1, p 139.
80. Orlando, J. J.; Tyndall, G. S.; Bilde, M.; Ferronato, C.; Wallington, T. J.; Vereecken, L.; Peeters, J. J. Phys. Chem. A 1998, 102, 8116.
81. Vereecken, L.; Peeters, J. J. Phys. Chem. A 1999, 103, 1768.
82. Vereecken, L.; Peeters, J.; Orlando, J. J.; Tyndall, G. S.; Ferronato, C. J. Phys. Chem. A 1999, 103, 4693.
83. Orlando, J. J.; Tyndall, G. S.; Vereecken, L.; Peeters, J. J. Phys. Chem. A 2000, 104, 11578.
84. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1899.
85. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 4319.
86. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1907.
87. Darnall, K. R.; Carter, W. P. L.; Winer, A. M.; Lloyd, A. C.; Pitts, J. N., Jr. J. Phys. Chem. 1976, 80, 1948.
88. 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.
89. Roberts, J. M. Atmos. Environ. 1990, 24A, 243.
90. Wallington, T. J.; Nielsen, O. J.; Sehested, J. Reactions of organic peroxy radicals in the gas phase. In Peroxyl Radicals; Alfassi, Z. B., Ed.; John Wiley & Sons: Chichester, UK, 1997; p 113.
91. Chow, J. M.; Miller, A. M.; Elrod, M. J. J. Phys. Chem. A 2003, 107, 3040.
92. Atkinson, R.; Aschmann, S. M.; Carter, P. L.; Pitts, J. N., Jr. J. Phys. Chem. 1982, 86, 4563.
93. McGrath, M. P.; Rowland, F. S. J. Phys. Chem. 1994, 98, 1061.
94. McGrath, M. P.; Rowland, F. S. J. Phys. Chem. 1996, 100, 4815.
95. Sumathy, R.; Peyerimhoff, S. D. J. Chem. Phys. 1997, 107, 1872.
96. Dixon, D. A.; Feller, D.; Zhan, C.-G.; Francisco, J. S. J. Phys. Chem. A 2002, 106, 3191.
97. Xia, W. S.; Lin, M. C. J. Chem. Phys. 2001, 114, 4522.
98. Lohr, L. L.; Barker, J. R.; Shroll, R. M. J. Phys. Chem. A 2003, 107, 7429.
99. Ellison, G. B.; Blanksby, S. J.; Jochnowitz, E. B.; Stanton, J. F. J. Phys. Chem. A 2003, in preparation.
100. Zhang, D.; Zhang, R.; Park, J.; North, S. W. J. Am. Chem. Soc. 2002, 124, 9600.
101. O'Brien, J. M.; Czuba, E.; Hastie, D. R.; Francisco, J. S.; Shepson, P. B. J. Phys. Chem. A 1998, 102, 8903.
102. Barker, J. R.; Lohr, L. L.; Shroll, R. M.; Reading, S. J. Phys. Chem. A 2003, 107, 7434.
103. Greenhill, P. G.; Gilbert, R. G. J. Phys. Chem. 1986, 90, 3104.
104. Forst, W. J. Phys. Chem. 1972, 78, 342.
105. Atkinson, R.; Carter, W. P. L.; Winer, A. M. J. Phys. Chem. 1983, 87, 2012.
106. Atkinson, R.; Aschmann, S. M.; Carter, W. P. L.; Winer, A. M.; Pitts, J. N., Jr. Int. J. Chem. Kinet. 1984, 16, 1085.
107. Barker, J. R.; Toselli, B. M. Int. Rev. Phys. Chem. 1993, 12, 305.
108. Golden, D. M. Int. J. Chem. Kinet. 2003, 35, 206.
109. Bloss, W. J.; Nickolaisen, S. L.; Salawitch, R. J.; Friedl, R. R.; Sander, S. P. J. Phys. Chem. A 2001, 105, 11226.
110. Trolier, M.; Mauldin, R. L., III; Ravishankara, A. R. J. Phys. Chem. 1990, 94, 4896.
111. Zhu, R. S.; Lin, M. C. J. Chem. Phys. 2003, 118, 4094.
112. Ung, A. Y. M.; Back, R. A. Can. J. Chem. Rev. Can. Chim. 1964, 42, 753.
113. Dryer, F.; Glassman, I.; Naegeli, D. Comb. Flame 1971, 17, 270.
114. Smith, I. W. M.; Zellner, R. J. Chem. Soc., Faraday Trans. 2 1973, 69, 1617.
115. Smith, I. W. M. Chem. Phys. Lett. 1977, 49, 112.
116. Jacox, M. E. J. Chem. Phys. 1988, 88, 4598.
117. Ruscic, B.; Litorja, M. Chem. Phys. Lett. 2000, 316, 45.
118. Ruscic, B.; Schwarz, M.; Berkowitz, J. J. Chem. Phys. 1989, 91, 6780.
119. Scherer, N. F.; Sipes, C.; Bernstein, R. B.; Zewail, A. H. J. Chem. Phys. 1990, 92, 5239.
120. Radford, H. E.; Wei, W.; Sears, T. J. J. Chem. Phys. 1992, 97, 3989.
121. Sears, T. J.; Fawzy, W. M.; Johnson, P. M. J. Chem. Phys. 1992, 97, 3996.
122. Sears, T. J.; Radford, H. E.; Moore, M. A. J. Chem. Phys. 1993, 98, 6624.
123. Petty, J. T.; Harrison, J. A.; Moore, C. B. J. Phys. Chem. 1993, 97, 11194.
124. Petty, J. T.; Moore, C. B. J. Chem. Phys. 1993, 99, 47.
125. Ruscic, B.; Wagner, A. F.; Harding, L. B.; Asher, R. L.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Song, Y.; Qian, X. M.; Ng, C. Y.; Liu, J. B.; Chen, W. W. J. Phys. Chem. A 2002, 106, 2727.
126. Duncan, T. V.; Miller, C. E. J. Chem. Phys. 2000, 113, 5138.
127. Yu, H. G.; Muckerman, J. T.; Sears, T. J. Chem. Phys. Lett. 2001, 349, 547.
128. Zhu, R. S.; Diau, E. G. W.; Lin, M. C.; Mebel, A. M. J. Phys. Chem. A 2001, 105, 11249.
129. Wooldridge, M. S.; Hanson, R. K.; Bowman, C. T. Int. J. Chem. Kinet. 1994, 26, 389.
130. Vandooren, J.; VanTiggelen, P. J.; Pauwels, J. F. Comb. Flame 1997, 109, 647.
131. Fulle, D.; Hamann, H. F.; Hippler, H.; Troe, J. J. Chem. Phys. 1996, 105, 983.
132. Frost, M. J.; Sharkey, P.; Smith, I. W. M. J. Phys. Chem. 1993, 97, 12254.
133. Frost, M. J.; Sharkey, P.; Smith, I. W. M. Faraday Discuss. 1991, 305.
134. DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kinylo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J. Chemical Kinetics and Photochemical Data for use in Stratospheric Modeling; NASA-JPL, 1997.
135. Atkinson, R.; Bauich, D. L.; Cox, R. A.; Hampson, R. F.; Kerr, J. A.; Troe, J. J. Phys. Chem. Ref. Data 1989, 18, 881.
136. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
137. Brunning, J.; Derbyshire, D. W.; Smith, I. W. M.; Williams, M. D. J. Chem. Soc., Faraday Trans. 2 1988, 84, 105.
138. Larson, C. W.; Stewart, P. H.; Golden, D. M. Int. J. Chem. Kinet. 1988, 20, 27.
139. Mozurkewich, M.; Benson, S. W. J. Phys. Chem. 1984, 88, 6435.
140. Troe, J. Modeling the Temperature and Pressure Dependence of the Reaction HO+CO=HOCO=H+CO2. Presented at the 27th Symposium (International) on Combustion, 1998.
141. Kudla, K.; Schatz, G. C.; Wagner, A. F. J. Chem. Phys. 1991, 95, 1635.
142. Golden, D. M.; Smith, G. P.; McEwen, A. B.; Yu, C. L.; Eiteneer, B.; Frenklach, M.; Vaghjiani, G. L.; Ravishankara, A. R.; Tully, F. P. J. Phys. Chem. A 1998, 102, 8598.
143. Kudla, K.; Schatz, G. C. J. Phys. Chem. 1991, 95, 8267.
144. Senosiain, J. P.; Musgrave, C. B.; Golden, D. M. Int. J. Chem. Kinet. 2003, 35, 464.
145. Barker, J. R. MultiWell-1.1.3, version 1.1.3; Ann Arbor, MI, 2001 (http://aoss.engin.umich.edu/multiwell/).
146. McCabe, D. C.; Gierczak, T.; Talukdar, R. K.; Ravishankara, A. R. Geophys. Res. Lett. 2001, 28, 3135.
147. Perry, R. A.; Atkinson, R.; Pitts, J. N. J. Chem. Phys. 1977, 67, 5577.
148. DeMore, W. B. Int. J. Chem. Kinet. 1984, 16, 1187.
149. Atkinson, R.; Bauloh, D. L.; Cox, R. A.; Hampson, R. F. J.; Kerr, J. A.; Rossi, M. J.; Troe, J. J. Phys. Chem. Ref. Data 1997, 26, 1329.