Ab initio quantum chemical and kinetic modeling study of the pyrolysis kinetics of pyrrole

Journal of Physical Chemistry A

Volumn 103, Issue 20, 1999, Pages 3923-3934

  Martoprawiro, Muhamad ^a   Bacskay, George B ^a   Mackie, John C ^a  

^a NONE

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000400470     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp984358h     Document Type: Article

References (47)

1. Axworthy, A. E.; Dayan, V. H.; Martin, G. B. Fuel 1978, 57, 29.
2. Bruinsma, O. S. L.; Tromp, P. J. J.; de Sauvage Nolting, H. J. J.; Montijn, J. A. Fuel 1988, 67, 334.
3. Lifshitz, A.; Tambura, C.; Suslensky, A. J. Phys. Chem. 1989, 93, 5802.
4. Mackie, J. C.; Colket, M. B.; Nelson, P. F.; Esler, M. Int. J. Chem. Kinet. 1991, 23, 733.
5. Benson, S. W. Thermochemical Kinetics; John Wiley: New York, 1976.
6. Bacskay, G. B.; Martoprawiro, M.; Mackie, J. C. Chem. Phys. Lett. 1998, 290, 391.
7. Bacskay, G. B.; Martoprawiro, M.; Mackie, J. C. Chem. Phys. Lett. 1999, 300, 321.
8. Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. S. Chem. Phys. 1980, 48, 157.
9. Roos, B. O. In Ab Initio Methods in Quantum Chemistry-II; Lawley, K. P., Ed.; J. Wiley & Sons Ltd., Chichester, U.K., 1987; p 399.
10. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
11. Andersson, K.; Malmqvist, P-Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
12. Andersson, K.; Malmqvist, P-Å.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
13. Curtiss, L. A.; Raghavachari K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.
14. McQuarrie, D. A. Statistical Mechanics (Harper & Row: New York, 1973) p 129.
15. Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics; Prentice Hall Inc.: Englewood Cliffs, NJ, 1989; p 308.
16. "DALTON, an ab initio electronic structure program, Release 1.0 1997" written by T. Helgaker, H. J. Aa. Jensen, P. Joergensen, J. Olsen, K. Ruud, H. Aagren, T. Andersen, K. L. Bak, V. Bakken, O. Christiansen, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. Saue, P. R. Taylor, and O. Vahtras.
17. Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Kellö, V.; Lindh, R.; Malmqvist, P-Å.; Noga, J.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Siegbahn, P. E. M.; Urban, M.; Widmark, P.-O. MOLCAS version 2; University of Lund: Lund, Sweden, 1997.
18. Andersson, K.; Blomberg, M. R. A.; Fülscher, M. P.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Neogrády, P.; Olsen, J.; Roos, B. O.; Sadlej, A. J.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; P.-O. Widmark, MOLCAS Version 4; Lund University: Lund, Sweden, 1993.
19. 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. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; 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 E.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
20. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. A.; Daniels, A. D.; Kudin, K. A.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, 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.; Reploge, E. S.; Pople, J. A. Gaussian 98, Revision A.3; Gaussian, Inc.: Pittsburgh, PA, 1998.
21. Sendt, K.; Ikeda, E.; Bacskay, G. B.; Mackie, J. C. J. Phys. Chem. A. 1999, 103, 1054.
22. Chase, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. J. Phys. Chem. Ref. Data 1985, 14, Suppl. 1, 1.
23. Tsang, W. In Heats of Formation of Organic Free Radicals by Kinetic Methods in Energetics of Organic Free Radicals; Martinho Simoes, J. A., Greenberg, A., Liebman, J. F., Eds.; Blackie: London, 1996; p 22.
24. Konicek, J.; Prochazka, M.; Krestanova, V.; Smisek, M. Collect. Czech. Chem. Commun. 1969, 34, 2249.
25. Furayama, S.; Golden, D. M.; Benson, S. W. J. Chem. Thermodyn. 1969, 1, 363.
26. Scott, D. W.; Berg, W. T.; Hossenlopp, I. A.; Hubbard, W. N.; Messerly, J. F.; Todd, S. S.; Douslin, D. R.; McCullough, J. P.; Waddington, G. J. Phys. Chem. 1967, 71, 2263.
27. Wyss, H. R.; Gunthard, H. H. Helv. Chim. Acta 1961, 44, 625.
28. Dubnikova, F.; Lifshitz, A. J. Phys. Chem. A 1998, 102, 10880.
29. Doughty, A.; Mackie, J. C. J. Phys. Chem. 1992, 96, 272.
30. Luckraft, D. A.; Robinson, P. J. Int. J. Chem. Kinet. 1973, 5, 137.
31. Dubnikova, F.; Lifshitz, A. J. Phys. Chem. A 1998, 102, 5876.
32. Kee, R. J.; Miller, J. A.; Jefferson, T. H. "CHEMKIN; A General Purpose, Problem Independent, Transportable FORTRAN Chemical Kinetics Code Package. SANDIA National Laboratories Report SAND80-003, March, 1980.
33. Mitchell, R. E.; Kee, R. J. A General Purpose Computer Code for Predicting Chemical Kinetic Behavior Behind Incident and Reflected Shocks. SANDIA National Laboratories, SAND82-8205, March, 1982.
34. Hindmarsh, A. C. LSODE and LSODI: Two New Initial Value Differential Equation Solvers. ACM Signum Newsletter 1980, 15 (4).
35. Lutz, A. E.; Kee, R. J.; Miller, J. A. SENKIN: A FORTRAN Program Predicting Homogeneous Gas-Phase Chemical Kinetics with Sensitivity Analysis. SANDIA National Laboratories Report SAND87-8248, February, 1988.
36. Kiefer, J. H. Some Unusual Aspects of Unimolecular Falloff of Importance in Combustion Modeling. Invited topical review to 27th International Symposium on Combustion, The Combustion Institute, Pittsburgh, PA, 1998; p 113.
37. Dean, A. M. J. Phys. Chem. 1985, 89, 4600. Westmoreland, P. R.; Howard, J. B.; Longwell, J. P.; Dean, A. M. AIChE J. 1986, 32, 1971.
38. Dean, A. M. J. Phys. Chem. 1985, 89, 4600. Westmoreland, P. R.; Howard, J. B.; Longwell, J. P.; Dean, A. M. AIChE J. 1986, 32, 1971.
39. Hidaka, Y.; Nakamura, T.; Miyauchi, A.; Shiraishi, T.; Kawano, H. Int. J. Chem. Kinet. 1989, 21, 643.
40. Kerr, J. A.; Parsonage, M. J. Evaluated Kinetic Data on Gas-Phase Addition Reaction: Reactions of Atoms and Radicals with Alkenes, Alkynes and Aromatic Compounds; Butterworths: London, 1972.
41. Mallard, W. G.; Westley, F.; Herron, J. T.; Hampson, R. G.; Frizzell, D. H. NIST Chemical Kinetic Database, Version 6.0; National Institute of Standards and Technology: Gaithersburg, MD, 1994.
42. Kiefer, J. H.; Mitchell, K. I.; Kern, R. D.; Yong, J. N. J. Phys. Chem. 1988, 92, 2, 677.
43. Warnatz, J. In Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer: New York, 1984; p 197.
44. Weissman, M. A.; Benson, S. W. J. Phys. Chem. 1988, 92, 4080.
45. Payne, W. A.; Stief, L. J. J. Chem. Phys. 1976, 64, 1150.
46. Miller, J. A.; Bowman, C. T. Prog. Energy Combust. Sci. 1989, 15, 287.
47. Bowman, C. T.; Hanson, R. K.; Davidson, D. F.; Gardiner, W. C.; Lissianski, V.; Smith, G. P.; Golden, D. M.; Frenklach, M.; Goldenberg, M. GRIMech: http://www.me.berkeley.edu/gri_mech.