Quantum chemical and theoretical kinetics study of the O(3P) + C2H2 reaction: A multistate process

Journal of Physical Chemistry A

Volumn 110, Issue 21, 2006, Pages 6696-6706

  Nguyen, Thanh Lam ^a   Vereecken, Luc ^a   Peeters, Jozef ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

PHASE TRANSITIONS; POTENTIAL ENERGY; PRESSURE EFFECTS; QUANTUM THEORY; SURFACE CHEMISTRY;

MULTIWELL REACTION; POTENTIAL ENERGY SURFACES; RATE COEFFICIENT; THEORETICAL KINETICS;

REACTION KINETICS;

EID: 33745456461     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp055961k     Document Type: Article

References (69)

1. Williams, A.; Smith, D. B. Chem. Rev. 1970, 70, 267.
2. Peeters, J. Bull. Soc. Chim. Belg. 1997, 106, 337 and references therein.
3. Peeters, J.; Sehaekers, M.; Vinckier, C. J. Phys. Chem. 1986, 90, 6552.
4. Frank, P.; Bhaskaran, K. A.; Just, T. H. 21th Symp. (Int.) Combust. 1986, 885.
5. Mahmud, K.; Fontijn, A. J. Phys. Chem. 1987, 91, 1918.
6. Peeters, J.; Vanhaelemeersch, S.; Van Hoeymissen, J.; Borms, R.; Vermeylen, D. J. Phys. Chem. 1989, 93, 3892.
7. Michael, J. V.; Wagner, A. F. J. Phys. Chem. 1990, 94, 2453 and references therein.
8. Boullart, W.; Peeters, J. J. Phys. Chem. 1992, 96, 9810.
9. Peeters, J.; Langhans, I.; Boullart, W. Int. J. Chem. Kinet. 1994, 26, 869.
10. Huang, X.; Xing, G.; Bersohn, R. J. Chem. Phys. 1994, 101, 5818.
11. Capozza, G.; Segoloni, E.; Leonori, F.; Volpi, G. G.; Casavecchia, P. J. Chem. Phys. 2004, 120, 4557.
12. Chikan, V.; Leone, S. R. J. Phys. Chem. A 2005, 109, 2525.
13. Harding, L. B. J. Phys. Chem. 1981, 85, 10.
14. Harding, L.; Wagner, A. F. J. Phys. Chem. 1986, 90, 2974.
15. From NIST web page: http://srdata.nist.gov/cccbdb/.
16. Cicek, J. J. Chem. Phys. 1966, 45, 4256.
17. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J. Chem. Phys. 1998, 109, 7764.
18. Montgomery, J. A., Jr.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1994, 101, 5900.
19. Bohn, B.; Sluhl, F. J. Phys. Chem. 1990, 94, 8010.
20. Sheaffer, P. M.; Zittel, P. F. J. Phys. Chem. A 2000, 104, 10194.
21. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Frank, P.; Hayman, G.; Just, Th.; Kerr, J. A.; Murrells, T.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847 and references therein.
22. Melius, C. F. Unpublished; see ref 14.
23. Girard, Y.; Chaquin, P. J. Phys. Chem. A 2003, 107, 10462.
24. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
25. Stevens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem., 1994, 98, 11623.
26. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
27. EMSL Basis Set Library, http://www.emsl.pnl.gov/forms/basis-form.html.
28. Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243.
29. Möller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
30. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
31. Montgomery, J. A., Jr.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1999, 110, 2822.
32. Baboul, A. G.; Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys., 1999, 110, 7650.
33. Mebel, A. M.; Morokuma, K.; Lin, M. C. J. Chem. Phys. 1995, 103, 7414.
34. Mayer, P. M.; Parkinson, C. J.; Smith, D. M.; Radom, L. J. Chem. Phys. 1998, 108, 604.
35. Werner, H. J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053.
36. Knowles, P. J.; Werner, H. J. Chem. Phys. Lett. 1985, 115, 259.
37. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
38. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
39. 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.; Klene, 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.; Farkas, 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.
40. Helgaker, T.; Jensen, H. J. Aa.; Joergensen, P.; Olsen, J.; Ruud, K.; Aagren, H.; Auer, A. A.; et al. DALTON, a molecular electronic structure program, Release 1.2; 2001.
41. Werner, H.-J.; Knowles, P. J.; Schütz, M.; Lindh, R.; Celani, P.; Korona, T.; Rauhut, G.; Manby, F. R.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert F.; et al. MOLPRO is a package of ab initio programs; 2002.
42. Gillespie, D. T. J. Comput. Phys. 1976, 22, 403.
43. Gillespie, D. T. J. Phys. Chem. 1977, 81, 2340.
44. Gillespie, D. T. J. Comput. Phys. 1978, 28, 395.
45. Vereecken, L.; Huyberechts, G.; Peeters, J. J. Chem. Phys. 1997, 106, 6564.
46. Matsumoto, M.; Nishimura, T. ACM Trans. Model. Comput. Simul. 1998, 8, 3.
47. Hippler, H.; Troe, J.; Wendelken, H. J. J. Chem. Phys. 1983, 78, 6709.
48. Troe, J. J. Chem. Phys. 1977, 66, 4745.
49. Forst, W. Theory of Unimolecular Reactions; Academic Press: New York, 1973.
50. Robinson, P.; Holbrook, K. Unimolecular Reactions; Wiley-Interscience: London, 1972.
51. Gilbert, R. G.; Smith, C. S. Theory of Unimolecular and Recombination Reactions; Blackwell Scientific: Oxford, U.K., 1990.
52. Holbrook, K.; Pilling, M.; Robertson, S. Unimolecular Reactions, 2nd ed.; Wiley: New York, 1996.
53. Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics; Prentice Hall: Englewood Cliffs, NJ, 1999.
54. Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics: Theory and Experiment; Oxford University Press: Oxford, U.K., 1996.
55. Beyer, T.; Swinehart, D. F. Comm. Assoc. Comput. Machines 1973, 16, 379.
56. Stein, S. E.; Rabinovitch, B. S. J. Chem. Phys. 1973, 58, 2438.
57. Malick, D. K.; Petersson, G. A.; Montgomery, J. A., Jr. J. Chem. Phys. 1998, 108, 5704.
58. Miller, W. H. J. Am. Chem. Soc. 1979, 101, 6810.
59. Peeters, J.; Devriendt, K. 21th Symp. (Int.) Combust. 1996, 1001.
60. Nguyen, T. L.; Vereecken, L.; Hou, X. J.; Nguyen, M. T.; Peeters, J. J. Phys. Chem. A 2005, 109, 7489.
61. Nguyen, T. L.; Dils, B.; Carl, S. A.; Vereecken, L.; Peeters, J. J. Phys. Chem. A 2005, 109, 9786.
62. Marcus, R. A. J. Chem. Phys. 1966, 45, 2138.
63. Marcus, R. A. J. Chem. Phys. 1967, 46, 959.
64. Morokuma, K.; Eu, B. C.; Karplus, M. J. Chem. Phys. 1969, 51, 5193.
65. Lin, S. H.; Lau, K. H.; Eyring, H. J. Chem. Phys. 1971, 55, 5657.
66. NIST web page: http://physics.nist.gov/PhysRefData/Handbook/ periodictable.htm.
67. Mordaunt, D. H.; Osborn, D. L.; Choi, H.; Bise, R. T.; Neumark, D. M. J. Chem. Phys. 1996, 105, 6078.
68. Choi, H.; Mordaunt, D. H.; Bise, R. T.; Taylor, T. R.; Neumark, D. M. J. Chem. Phys. 1998, 108, 4070.
69. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.