The challenges of combustion for chemical theory

Proceedings of the Combustion Institute

Volumn 29, Issue 1, 2002, Pages 1173-1200

  Wagner, Albert F ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMBUSTION; ENERGY TRANSFER; IONIZATION OF GASES; KINETICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; THERMOCHEMISTRY;

AB INITIO TECHNIQUES; ADDITION-ELIMINATION; COLLISIONAL ENERGY TRANSFER; EXPERIMENTAL TECHNIQUES; RECOMBINATION REACTIONS; SEMI-EMPIRICAL THEORY; THEORETICAL CHEMISTRY; THEORETICAL STUDY;

REACTION KINETICS;

EID: 84915775360     PISSN: 15407489     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1540-7489(02)80148-1     Document Type: Article

References (162)

1. Benson, S. W., Thermochemical Kinetics, Wiley, New York, 1976.
2. Yarkony, D. R., (ed.), Modern Electronic Structure Theory, World Scientific, Singapore, 1995.
3. Woon, D. E., and Dunning Jr., T. H., J. Chem. Phys. 103:4572 (1995).
4. Curtiss, L. A., Raghavachari, K., Redfern, P. C., and Pople, J. A., J. Chem. Phys. 106:1063 (1997).
5. Melius, C. F., in Chemistry and Physics of Energetic Materials. Vol. 309 (S. N. Bulusu, ed.), Kluwer Academic, Dorderecht, 1990.
6. Becke, A. D., J. Chem. Phys. 98:5648 (1993).
7. Steinfeld, J. I., Francisco, J. S., and Hase, W. L., Chemical Kinetics Dynamics, 2nd ed., Prentice Hall, Englewood Cliffs, 1999.
8. Truhlar, D. G., Garrett, B. C., and Klippenstein, S. J., J. Phys. Chem. 100:12771 (1996).
9. Wardlaw, D. M., and Marcus, R. A., Chem. Phys. Lett. 110:230 (1984)
10. Robertson, S. H., Wagner, A. F., and Wardlaw, D. M., J. Chem. Phys. 113:2648 (2000).
11. Troe, J., J. Chem. Phys. 75:226 (1981)
12. Quack, M., and Troe, J., Ber. Bunsen-Ges Phys. Chem. 78:240 (1974); 79:170, 469 (1975).
13. Robertson, S. H., Wagner, A. F., and Wardlaw, D. M., J. Chem. Phys. 103:2917 (1995).
14. Klippenstein, S. J., Chem. Phys. Lett. 170:71 (1990)
15. J. Chem. Phys. 94:6469 (1991)
16. J. Chem. Phys. 96:367 (1992).
17. Holbrook, K. A., Pilling, J. J., and Robertson, S. H., Unimolecular Reactions, 2nd ed., Wiley, Chichester, U.K. 1996.
18. Tsang, W., Bedanov, V., and Zachariah, M. R., J. Phys. Chem. 100:4011 (1996).
19. Troe, J., J. Chem. Phys. 66:4745 (1977)
20. J. Chem. Phys. 66:4758 (1977).
21. Troe, J., J. Chem. Soc., Faraday Trans. 93:885 (1997).
22. Forsythe, K. M., and Gray, S. K., J. Chem. Phys. 112:2623 (2000).
23. Carlone, C., and Dalby, F. W., Can. J. Phys. 47:1945 (1969).
24. Cox, J. D., Wagman, D. D., and Medvedev, V. A., CODATA Key Values for Thermodynamics, Hemisphere, New York, 1989.
25. Chase Jr., M. W., Davies, C. A., Downey Jr., J. R., Frurip, D. J., McDonald, R. A., and Syverud, A. N., JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data, Supplement (1985), 14.
26. Gurvich, L. V., Veyts, I. V., and Alcock, C. B., Thermodynamic Properties of Individual Substances, Vol. 1, Hemisphere, New York, 1989.
27. Chase Jr., M. W., NIST-JANAF Thermochemical Tables, 4th ed., J. Phys. Chem. Ref. Data (1998), Monograph No. 9.
28. Barrow, R. F., Ark. Fys. 11:281 (1956).
29. Dibeler, V. H., Walker, J. A., and Rosenstock, H. M., J. Res. Natl. Bur. Stand. 70A:459 (1966).
30. McCulloh, K. E., Int. J. Mass Spectrom. Ion Phys. 21:333 (1976).
31. Wiedmann, R. T., Tonkyn, R. G., and White, M. G., J. Chem. Phys. 97:768 (1992).
32. Katsumata, S., and Lloyd, D. R., Chem. Phys. Lett. 45:519 (1977).
33. Dyke, J. M., Jonathan, N., and Morris, A., in Electron Spectroscopy: Theory, Techniques and Applications, Vol. 3 (C. R. Brundle and A.D. Baker, eds.), Academic, New York, 1979.
34. Van Lonkhuyzen, H., and De Lange, C. A., Mol. Phys. 51:551 (1984).
35. Barr, J. D., De Fanis, A., Dyke, J. M., Gamblin, S. D., Hooper, N., Morris, A., Stranges, S., West, J. B., and Wright, T. G., J. Chem. Phys. 110:345 (1999).
36. Rusic, B., Feller, D., Dixon, D. A., Peterson, K. A., Harding, L. A., Asher, R. L., and Wagner, A. F., J. Phys. Chem. A 105:1 (2001).
37. Rusic, B., Wagner, A. F., Harding, L. A., Asher, R. L., Feller, D., Dixon, D. A., Peterson, K. A., Song, Y., Qian, X., Ng, C.-Y., Lin, J., Chen, W., and Schwenke, D. W., J. Phys. Chem. A 106:2727 (2002).
38. Joens, J. A., J. Phys. Chem. A 105:11041 (2001).
39. Herbon, J. T., Hanson, R. K., Golden, D. M., and Bowman, C. T., Proc. Combust. Inst. 29:1201 (2002).
40. Curtiss, L. A., Raghavachari, K., Redfern, P. C., Rassolov, V., and Pople, J. A., J. Chem. Phys. 109:7764 (1998).
41. Stephens, P. J., Devlin, F. J., Chabalowski, C. F., and Frisch, M. J., J. Phys. Chem. 98:11623 (1994)
42. Stephens, P. J., Devlin, F. J., Ashvar, C. S., Bak, K. L., Taylor, P. R., and Frisch, M. J., ACS Symp. Ser. 629:105 (1994).
43. Petersson, G. A., Malick, D. K., Wilson, W. G., Ochterski, J. W., Montgomery Jr., J. A., and Frisch, M. J., J. Chem. Phys. 109:10570 (1999).
44. Redfern, P. C., Zapol, P., Curtiss, L. A., and Raghavachari, K., J. Phys. Chem. A. 104:5850 (2000).
45. Pedley, J. B., Naylor, R. D., and Kirby, S. P., Thermochemical Data of Organic Compounds, 2nd ed., Chapman and Hall, New York, 1986.
46. Diedrich, D. L., and Anderson, J. B., J. Chem. Phys. 100:8089 (1994).
47. Linder, D. P., Duan, X., and Page, M., J. Chem. Phys. 104:6298 (1996).
48. Stark, R., and Werner, H. J., J. Chem. Phys. 104:6515 (1996).
49. Peterson, K. A., and Dunning Jr., T. H., J. Phys. Chem. A 101:6280 (1997).
50. Ramachandran, B., Schrader III, E. A., Senekowitsch, J., and Wyatt, R. E., J. Chem. Phys. 111:3862 (1999).
51. Lynch, B. J., Fast, P. L., Harris, M., and Truhlar, D. G., J. Phys. Chem. A 104:4811 (2000).
52. Lynch, B. J., and Truhlar, D. G., J. Phys. Chem. A 105:2936 (2001).
53. Adamo, C., and Barone, V., J. Chem. Phys. 108:664 (1998).
54. Frisch, A., and Frisch, M. J., Gaussian 98 Users Reference, Gaussian, Pittsburgh, PA, 1998, p. 75.
55. Michael, J. V., Su, M.-C., Sutherland, J. W., Fand, C., Harding, L. B., Wagner, A. F., Maity, D. K., Lin, D.-C., Tirtowidjojo, M., and Truong, T. N., J. Phys. Chem. A. (in press).
56. Truong, T. N., and Duncan, W., J. Chem. Phys. 101:7408 (1994).
57. Zhang, Q., Bell, R., and Truong, T. N., J. Phys. Chem. 99:592 (1995).
58. Baldwin, R. R., Langford, D., Matchan, M. J., Walker, R. W., and Yorke, D. A., Proc. Combust. Inst. 13:251 (1971)
59. Baldwin, R. R., Fuller, A. R., Longthorn, D., and Walker, R. W., J. Chem. Soc., Faraday Trans. 1 70:1257 (1974).
60. Michael, J. V., and Lim, K. P., Annu. Rev. Phys. Chem. 44:429 (1993).
61. Pople, J. A., Head-Gordon, M., Fox, D. J., Raghavachari, K., and Curtiss, L. A., J. Chem. Phys. 90:5622 (1989).
62. Harding, L. B., and Klippenstein, S. J., Proc. Combust. Inst. 27:151 (1998).
63. Klippenstein, S. J., and Harding, L. B., J. Chem. Phys. A 103:9388 (1999).
64. Klippenstein, S. J., Georgievskii, Y., and Harding, L. B., Proc. Combust. Inst. 29:1229 (2002).
65. Klippenstein, S. J., and Harding, L. B., Phys. Chem. Chem. Phys. 1:989 (1999).
66. Harding, L. B., and Klippenstein, L. B., Proc. Combust. Inst. 28:1503 (2000).
67. Su, M.-C., Kumaran, S. S., Lim, K. P., Michael, J. V., Wagner, A. F., Harding, L. B., and Fang, D.-C., J. Phys. Chem. A 106:270 (2002).
68. Langhoff, S. R., and Davidson, E. R., Int. J. Quantum Chem. 8:61 (1974).
69. Harding, L. B., J. Phys. Chem. 95:8653 (1991).
70. Klippenstein, S. J., Wagner, A. F., Robertson, S. H., Dunbar, R., and Wardlaw, D. M., VariFlex Software, Ver. 1.0, 1999, http://chemistry.anl.gov/chem-dyn/variflex.
71. Walter, D., Grotheer, H.-H., Davies, J. W., Pilling, M. J., and Wagner, A. F., Proc. Combust. Inst. 23:107 (1990).
72. Hippler, J., Luther, K., Ravishankara, A. R., and Troe, J., Z. Phys. Chem. NF 142:1 (1984).
73. Cobos, C. J., and Troe, J., J. Chem. Phys. 83:1010 (1985).
74. Seakins, P. W., Robertson, S. H., Pilling, M. J., Wardlaw, D. M., Nesbitt, F. L., Thorn, R. P., Payne, W. A., and Stief, L. J., J. Phys. Chem. A 101:9974 (1997).
75. Brouard, M., Macpherson, M. T., and Pilling, M. J., J. Phys. Chem. 93:4047 (1989).
76. Su, M.-C., and Michael, J. V., Proc. Combust. Inst. 29:1219 (2002).
77. Sillesen, A., Ratajczak, E., and Pagsberg, P., Chem. Phys. Lett. 201:171 (1993).
78. Michael, J. V., Osborne, D. T., and Suess, G. N., J. Chem. Phys. 58:2800 (1973).
79. Pratt, G., and Veltman, I., J. Chem. Soc., Faraday Trans. 1 70:1840 (1974).
80. Halstead, M. P., Leathard, D. A., Marshall, R. M., and Purnell, J. H., Proc. R. Soc. London, Ser. A 316:575 (1970).
81. Pratt, G., and Wood, S. W., J. Chem. Soc., Faraday Trans. 1 80:3419 (1984).
82. Teng, L., and Jones, W. E., J. Chem. Soc., Faraday Trans. 1 68:1267 (1972).
83. Camilleri, P., Marshall, R. M., and Purnell, J. H., J. Chem. Soc., Faraday Trans. 1 70:1434 (1974).
84. Tabayashi, K., and Bauer, S. H., Combust. Flame 34:63 (1979).
85. Frank, P., and Braun-Unkhoff, M., in Proceedings of the Sixteenth Symposium on Shock Tubes and Waves, VCH, Weinheim, 1988, p. 379.
86. Lim, K. P., and Michael, J. V., Proc. Combust. Inst. 25:713 (1994).
87. Cobos, C. J., and Troe, J., Z. Phys. Chem. Neue Folge 167:129 (1990).
88. Seakins, P. W., Robertson, S. H., Pilling, M. J., Wardlaw, D. M., Nesbitt, F. L., Thorn, R. P., Payne, W. A., and Stief, L. J., J. Phys. Chem. A 101:9974 (1997).
89. Hase, W. L., Mondro, S. L., Duchovic, R. J., and Hirst, D. M., J. Am. Chem. Soc. 109:2916 (1987).
90. Ruscic, B., Berkowitz, J., Curtiss, L. A., and Pople, J. A., J. Chem. Phys. 91:114 (1989).
91. Litorja, M., and Ruscic, B., J. Chem. Phys. 107:9852 (1997).
92. Troe, J., Proc. Combust. Inst. 22:843 (1988).
93. Wagner, A. F., and Wardlaw, D. M., J. Phys. Chem. 92:2462 (1988).
94. Hessler, J. P., and Ogren, P. J., J. Phys. Chem. 100:984 (1996).
95. Atkinson, D. B., and Hudgens, J. W., J. Phys. Chem. A 103:4242 (1999).
96. Homann, K. H., and Wellmann, Ch., Ber. Bunsen-Ges. Phys. Chem. 87:609 (1983).
97. Heinenamnn, P., Hofmann-Sievert, R., and Hoyermann, K., Proc. Combust. Inst. 21:865 (1986).
98. Kowari, K., Sugawara, K., Sato, S., and Nagase, S., Bull. Chem. Soc. Jpn. 54:1222 (1981).
99. Monks, P. S., Nesbitt, F. L., Payne, W. A., Scanon, M., Stief, L. J., and Shallcross, D. E., J. Phys. Chem. 99:17151 (1995).
100. Fahr, A., Int. J. Chem. Kinet. 27:769 (1995).
101. Fahr, A., Laufer, A., Klein, R., and Braun, W., J. Phys. Chem. 95:3218 (1991).
102. Michael, J. V., Nava, D. F., Payne, W. A., and Stief, L. J., J. Phys. Chem. 83:2818 (1979).
103. Ko., T., and Fontijn, A., J. Phys. Chem. 95:3984 (1991).
104. Fahr, A., and Nayak, A., Int. J. Chem. Kinet. 32:118 (2000).
105. Slagle, I. R., Gutman, D., Davies, J. W., and Pilling, M. J., J. Phys. Chem. 92:2455 (1988).
106. Glanzer, K., Quack, M., and Troe, J., Proc. Combust. Inst. 16:949 (1976).
107. Hwang, S. M., Rabinowitz, M. J., and Gardiner Jr., W. C., Chem. Phys. Lett. 205:157 (1993).
108. Hwang, S. M., Wagner, H. Gg., and Wolff, T., Proc. Combust. Inst. 23:99 (1990).
109. Du, H., Hessler, J. P., and Ogren, P. J., J. Chem. Phys. 100:974 (1996).
110. Davidson, D. F., Di Rosa, M. D., Chang, E. J., Hanson, R. K., and Bowman, C. T., Int. J. Chem. Kinet. 27:1179 (1995).
111. Troe, J., Proc. Combust. Inst. 28:1463 (2000).
112. Troe, J., Int. J. Chem. Kinet. 33:878 (2001).
113. Troe, J., and Ushakov, V. G., Faraday Discuss. 119:145 (2001).
114. Macpherson, M. T., Pilling, M. J., and Smith, M. J. C., J. Phys. Chem. 89:2268 (1985).
115. Moller, W., Mozzhukhin, E., and Wagner, H. Gg., Ber. Bunsen-Ges. Phys. Chem. 90:854 (1986).
116. Davidson, D. F., Chang, A. Y., Di Rosa, M. D., and Hanson, R. K., J. Quant. Spectrosc. Radiat. Transfer 53:581 (1995).
117. Lischka, H., Shepard, R., Pitzer, R. M., Shavitt, I., Dallos, M., Muller, T., Szalay, P. G., Seth, M., Kedziora, G. S., Yabushita, S., and Zhang, Z., Phys. Chem. Chem. Phys. 3:664 (2001).
118. Maergoiz, A. I., Nikitin, E. E., Troe, J., and Ushakov, V. G., J. Chem. Phys. 108:5265, 9987 (1998).
119. Pesa, M., Pilling, M. J., Robertson, S. R., and Wardlaw, D. M., J. Phys. Chem. A 102:8526 (1998).
120. Mayo, S. L., Olafson, B. D., and Goddard, W. A., J. Phys. Chem. 94:8897 (1990).
121. Marcy, T. P., Diaz, R. R., Heard, D., Leone, S. R., Harding, L. B., and Klippenstein, S. J., J. Phys. Chem. A 105:8361 (2001).
122. Walch, S. P., J. Chem. Phys. 98:3076 (1993).
123. Harding, L. B., personal communication, 2001.
124. Lim, K. P., and Michael, J. V., J. Chem. Phys. 98:3919 (1993).
125. 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., and Warnatz, J., J. Phys. Chem. Ref. Data 21:411 (1992).
126. Seakins, P. W., and Leone, S. R., J. Phys. Chem. 96:4478 (1992).
127. Fockenberg, C., Hall, G. E., Preses, J. M., Sears, T. J., and Muckerman, J. T., J. Phys. Chem. A 103:5722 (1999).
128. Preses, J. M., Fockenberg, C., and Flynn, G. W., J. Phys. Chem. A 104:6758 (2000).
129. Min, Z., Quandt, R. W., Wong, T.-H., and Bersohn, R. J., J. Chem. Phys. 111:7369 (1999).
130. Irdam, E. A., Kiefer, J. H., Harding, L. B., and Wagner, A. F., Int. J. Chem. Kinet. 25:285 (1993).
131. Troe, J., and Ushakov, V. G., J. Chem. Phys. 115:3621 (2000).
132. Carrington Jr., T., and Miller, W. H., J. Chem. Phys. 81:3942 (1984).
133. Troe, J., J. Phys. Chem. 83:114 (1979).
134. Troe, J., Ber. Bunsen-Ges. Phys. Chem. 87:161 (1983).
135. Gilbert, R. G., Luther, K., and Troe, J., Ber. Bunsen-Ges. Phys. Chem. 87:169 (1983).
136. Hirschfelder, J. O., Curtiss, C. F., and Bird, R. B., Molecular Theory of Gases and Liquids, Wiley, New York, 1966.
137. Michael, J. V., Su, M.-C., Sutherland, J. W., Carroll, J. J., and Wagner, A. F., J. Phys. Chem. A 106:5297 (2002).
138. Hsu, K.-J., Anderson, S. M., Durant, J. L., and Kaufman, F., J. Phys. Chem. 93:1018 (1989).
139. Clyne, M. A. A., and Thrush, B. A., Proc. R. Soc. London, Ser. A A275:559 (1963).
140. Carleton, K. L., Kessler, W. J., and Marinelli, W. J., J. Phys. Chem. 97:6412 (1993).
141. Ashman, P. J., and Haynes, B. S., Proc. Combust. Inst. 27:185 (1998).
142. Bates, R. W., Hanson, R. K., Bowman, C. T., and Golden, D. M., in Abstract, First Joint Meeting of the U.S. Sections of the Combustion Institute, George Washington University, Washington, DC, 1999, p. 629
143. Bates, R. W., Golden, D. M., Hanson, R. K., and Bowman, C. T., Phys. Chem. Chem. Phys. 3:2337 (2001).
144. Bzowski, J., Kestin, J., Mason, E. A., and Uribe, F. J., J. Phys. Chem. Ref. Data 19:1179 (1990).
145. Paul, P. H., DRFM: A New Package for the Evaluation of Gas-Phase-Transport Properties, Sandia report SAND98-8203, November 1997.
146. Lendvay, G., Z. Phys. Chem. 215:377 (2001).
147. Mas, E. M., Bukowski, R., Szalewicz, K., Groenenboom, G. C., Wormer, P. E. S., and van der Avoird, A., J. Chem. Phys. 113:6687 (2000).
148. Dykstra, C. E., J. Am. Chem. Soc. 111:6168 (1989).
149. Lendvay, G., and Schatz, G. C., J. Phys. Chem. 96:3752 (1992).
150. Lendvay, G., and Schatz, G. C., J. Chem. Phys. 96:4356 (1992)
151. Lendvay, G., and Schatz, G. C., J. Phys. Chem. 95:8748 (1991)
152. Lendvay, G., and Schatz, G. C., J. Phys. Chem. 92:7223 (1988).
153. Brown, N. J., and Miller, J. A., J. Chem. Phys.80:5568 (1984).
154. Brunning, J., Derbyshire, D. W., Smith, I. W. M., and Williams, M. D., J. Chem. Soc. Faraday Trans. 2 84:105 (1988).
155. Kudla, K., Schatz, G. C., and Wagner, A. F., J. Chem. Phys. 95:1635 (1991).
156. Campbell, I. M., Rogerson, J. S., and Handy, B. J., J. Chem. Soc., Faraday Trans. 1 74:2672 (1978).
157. Mueller, M. A., Yetter, R. A., and Dryer, F. L., Proc. Combust. Inst. 27:177 (1998).
158. Kurylo, M. J., J. Phys. Chem. 76:3518 (1972).
159. Wong, W., and Davis, D. D., Int. J. Chem. Kinet. 6:401 (1974).
160. Getzinger, R. W., and Blair, L. S., Combust. Flame 13:271 (1969).
161. Davidson, D. F., Petersen, E. L., Röhrig, M., Hanson, R. K., and Bowman, C. T., Proc. Combust. Inst. 26:481 (1996).
162. Slack, M. W., Combust. Flame 28:241 (1977).