The pyrolysis of 3-picoline: Ab initio quantum chemical and experimental (shock tube) kinetic studies

Israel Journal of Chemistry

Volumn 36, Issue 3, 1996, Pages 239-248

  Jones, Jeffrey ^a   Bacskay, George B ^a   Mackie, John C ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030327862     PISSN: 00212148     EISSN: None     Source Type: Journal    
DOI: 10.1002/ijch.199600034     Document Type: Article

References (39)

1. Astholz, D.C. Troe, J. J. Chem. Soc., Faraday Trans. 2 1982, 78, 1413-1421.
2. Braun-Unkoft, M.; Frank, P.; Just, T. 22nd Symp. (Int.) on Combustion; The Combustion Institute: Pittsburgh, 1988, pp 1053-1061.
3. Pamidimukkala, K.M.; Kern, R.D.; Patel, M.R.; Wei, H. C.; Kiefer, J.H. J. Phys. Chem. 1987, 9, 2148-2154.
4. Brouwer, L.D.; Müller-Markgraf, W.; Troe, J. J. Phys. Chem. 1988, 92, 4905-4914.
5. Colket, M.B.; Seery, D.J. 25th Symp. (Int.) on Combustion; The Combustion Institute: Pittsburgh 1994, pp 883-891.
6. Ackermann, L.; Hippler, H.; Pagsberg, P.; Reihs, C.; Troe, J. J. Phys. Chem. 1990, 94, 5247-5251.
7. Müller-Markgraf, W.; Troe, J. J. Phys. Chem. 1988, 92, 4899-4905.
8. Doughty, A.; Mackie, J.C. J. Phys. Chem. 1990, 96, 10339-10348.
9. Terentis, A.; Doughty, A.; Mackie, J.C. J. Phys. Chem. 1990, 96, 10334-10339.
10. Snyder, L.R. Anal. Chem. 1969, 41, 314-323.
11. Binkley, J.S.; Pople, J.A.; Hehre, W.J. J. Am. Chem. Soc. 1980, 102, 939-947.
12. Roos, B.O.; Taylor, P.R.; Siegbahn, P.E.M. Chem. Phys. 1980, 48, 157-173.
13. Andersson, K.; Roos, B.O. Int. J. Quantum Chem. 1993, 45, 591-607.
14. Jones, J.; Bacskay, G.B.; Mackie, J.C.; Doughty, A. J. Chem. Soc., Faraday Trans. 1995, 91, 1587-1592.
15. Dunning, T.H. J. Chem. Phys. 1989, 90, 1007-1023.
16. CADPAC 5.0: The Cambridge Analytical Derivatives Package Issue 5.0, Cambridge, 1992. A suite of quantum chemistry programs developed by Amos, R.D. with contributions from Alberts, I.L.; Andrews, J.S.; Calwell, S.M.; Handy, N.C.; Jayatilaka, D.; Knowles, P.J.; Kobayashi, R.; Koga, N.; Laidig, K.E.; Maslen, P.E.; Murray C.W.; Rice, J.E.; Sanz, J.; Simandiras E.D.; Stone, A.J.; Su, M.-D.
17. Jensen, H.J.; Ågren, H.; Olsen, J. SIRIUS MCSCF program.
18. Helgaker, T.; Jensen, H.J.; J̊rgensen, P.; Olsen, J.; Taylor, P.R. ABACUS MCSCF energy derivatives program.
19. Andersson, K.; Blomberg, M.R.A.; Fülscher, M.P.; Kellö, V.; Lindh, R.; Malmquist, 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, Sweden, 1991.
20. Mackie, J.C.; Colket, M.B.; Nelson, P.F. J. Phys. Chem. 1990, 94, 4099-4106.
21. 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, Mar. 1980.
22. Hindmarsh, A.C. LSODE and LSODI; Two New Initial Value Differential Equation Solvers. ACM Signem Newslett. 1980, 15: 4.
23. Mitchell, R.E.; Kee, R.J. A General Purpose Computer Code for Predicting Chemical Kinetic Behavior behind Incident and Reflected Shocks. SANDIA National Laboratories Report SAND82-8205, Mar. 1982.
24. 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, Feb. 1988.
25. Hippler, H.; Reihs, C.; Troe, J. Z. Phys. Chem. N. F. 1990, 167, 1-16.
26. Frisch, S.; Hippler, H.; Troe, J. Z. Phys. Chem. 1995, 188, 259-273.
27. Kiefer, J.H.; Mitchell, K.I.; Kern, R.D.; Yong, J.N. J. Phys. Chem. 1988, 92, 677-685.
28. 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, 411-429.
29. Warnatz, J. Combustion Chemistry; Gardiner, W.C. Jr., Ed.; Springer-Verlag: New York, 1984, p 197.
30. Weissman, M.A.; Benson, S.W. J. Phys. Chem. 1988, 92, 4080-4084.
31. Payne, W.A.; Stief, L.J. J. Chem. Phys. 1976, 64, 1150-1155.
32. Organ, P.P.; Mackie, J.C. J. Chem. Soc., Faraday Trans. 1991, 87, 815-823.
33. Atakan, B.; Jacobs, A.; Wahl, M.; Weller, R.; Wolfrum, J. Chem. Phys. Lett. 1989, 154, 449-453.
34. Hidaka, Y.; Nakamura, T.; Tanaka, H.; Inami, K.; Kawano, H. Int. J. Chem. Kinet. 1990, 22, 701-709.
35. Colket, M.B. 21st Symp. (Int.) on Combustion; The Combustion Institute: Pittsburgh 1986, pp 851-864.
36. Kiefer, J.H.; Kapsalis, S.A.; Al-Alami, M.Z.; Budach, K.A. Combust. Flame 1983, 51, 79-93.
37. Westmoreland, P.R. Preprints ACS Div. Fuel Chem. 1987, 32: 480-487.
38. Hsu, D.S.Y.; Lin, C.Y.; Lin, M.C. 20th Symp. (Int.) on Combustion; The Combustion Institute: Pittsburgh, 1984, pp 623-630.
39. Kiefer, J.H.; Mizerka, L.J.; Patel, M.R.; Wei, H.-C. J. Phys. Chem. 1985, 89, 2013-2019.