The role of phosphorus dioxide in the H + OH recombination reaction: Ab initio quantum chemical computation of thermochemical and rate parameters

Journal of Physical Chemistry A

Volumn 106, Issue 8, 2002, Pages 1533-1541

  Haworth, Naomi L ^a   Bacskay, George B ^a   Mackie, John C ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM CHEMICAL METHODS; RECOMBINATION REACTIONS; THERMOCHEMISTRY;

HYDROGEN; OXIDATION; OXYGEN; PHOSPHORUS COMPOUNDS; THERMODYNAMICS; VAPORIZATION;

RATE CONSTANTS;

EID: 0037187142     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012649b     Document Type: Article

References (48)

1. Twarowski, A. Combust. Flame 1993, 94, 91.
2. Twarowski, A. Combust. Flame 1993, 94, 341.
3. Twarowski, A. Combust. Flame 1995, 102, 41.
4. Twarowski, A. Combust. Flame 1996, 105, 407.
5. Benson, S.W. Thermochemical Kinetics; John Wiley: New York, 1976.
6. Curtiss, L.A.; Raghavachari, K.; Trucks, G.W.; Pople, J.A. J. Chem. Phys. 1991, 94, 7221.
7. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Rassolov, V.; Pople, J.A. J. Chem. Phys. 1998, 109, 7764.
8. Curtiss, L.A.; Redfern, P.C.; Raghavachari, K.; Pople, J.A. J. Chem. Phys. 2001, 114, 108.
9. Macdonald, M.A.; Jayaweera, T.M.; Fisher, E.M.; and Gouldrin, F.C. Combust. Flame 1999, 116, 166.
10. Green, J. J. Fire Sci. 1996, 14, 426.
11. Dempsey, C.R.; Oppelt, E.F. Air Waste 1993, 43, 25.
12. Korobeinichev, O.P.; Ilyin, S.B.; Bolshova, T.A.; Shvartsberg, V.M.; Chernov, A.A. Combust. Flame 2000, 121, 593.
13. Korobeinichev, O.P.; Ilyin, S.B.; Bolshova, T.A.; Shvartsberg, V.M.; Chernov, A.A. Combust. Flame 2001, 125, 744.
14. Macdonald, M.A.; Gouldin, F.C.; Fisher, E.M. Combust. Flame 2001, 125, 668.
15. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A. J. Chem. Phys. 1997, 106, 1063.
16. Henry, D.J.; Radom, L. In Theoretical Thermochemistry; Cioslowski, J., Ed.; Kluwer: Dordrecht, 2001.
17. Mayer, P.M.; Parkinson, C.J.; Smith, D.M.; Radom, L. J. Chem. Phys. 1998, 108, 604.
18. Parkinson, C.J.; Mayer, P.M.; Radom, L. J. Chem. Soc., Perkin Trans. 2 1999, 11, 2305.
19. Pople, J.A.; Head-Gordon, M.A.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
20. Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
21. Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
22. Steinfeld, J.I.; Francisco, J.S.; Hase, W.L. Chemical Kinetics and Dynamics; Prentice Hall: Englewood Cliffs, NJ, 1989; p 308.
23. McQuarrie, D.A. Statistical Mechanics; Harper & Row: New York, 1973; p 129.
24. (a) Pollack, E. In Theory of Chemical Reaction Dynamics; Baer, M., Ed; CRC Press: Boca Raton, 1985; Vol. 3, p 128.
25. (b) Truhlar, D.G.; Garrett, B.C. Acc. Chem. Res. 1980, 13, 440.
26. (c) Hase, W.L.; Mondro, S.L.; Duchovic, R.J.; Hirst, D.M. J. Am. Chem. Soc. 1987, 109, 2016.
27. Bacskay, G.B.; Martoprawiro, M.; Mackie, J.C. Chem. Phys. Lett. 1999, 300, 321.
28. Sendt, K.; Bacskay, G.B.; Mackie, J.C. J. Phys. Chem. A 2000, 104, 1861.
29. Roos, B.O.; Taylor, P.R.; Siegbahn, P.E.S. Chem. Phys. 1980, 48, 157.
30. Roos, B.O. In Ab Initio Methods in Quantum Chemistry; Lawley, K.P., Ed.; Wiley: Chichester, U.K. 1987; Vol. 2, p 399.
31. Dunning, T.H. J. Chem. Phys. 1987, 90, 1007.
32. Woon, D.E.; Dunning, T.H. J. Chem. Phys. 1990, 98, 1358.
33. Andersson, K.; Malmqvist, P.-Å.; Roos, B.O.; Sadlej, A.J.; Wolinski, K. J. Chem. Phys. 1990, 94, 5483.
34. Andersson, K.; Malmqvist, P.-Å.; Roos, B.O. J. Chem. Phys. 1992, 96, 1282.
35. Gilbert, R.G.; Luther, K.; Troe, J. Ber. Bunsen-Ges. Phys. Chem. 1983, 87, 169.
36. 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.M.; Daniels, A.D.; Kudin, K.N.; 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.; Malik, D.K.; Rabuk, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Lui, 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.; Replogle E.S.; Pople, J.A. Gaussian 98 (Revision A.7); Gaussian, Inc., Pittsburgh, PA, 1998.
37. ACES II is a program product of the Quantum Theory Project, University of Florida. Authors: Stanton, J.F.; Gauss, J.; Watts, J.D.; Nooijen, M.; Oliphant, N.; Perera, S.A.; Szalay, P.G.; Lauderdale, W.J.; Gwaltney, S.R.; Beck, S.; Balková, A.; Bernholdt, D.E.; Baeck, K.-K.; Rozyczko, P.; Sekino, H.; Hober, C.; Bartlett, R.J. Integral packages included are VMOL (Almlöf, J.; Taylor, P.R.); VPROPS (Taylor, P.); ABACUS (Helgekar, T.; Jensen, H.J. Aa.; Jørgensen, P.; Olsen, J.; Taylor, P.R.).
38. "DALTON, an ab initio electronic structure program, Release 1.0 1997" written by Helgaker, T.; Jensen, H.J. Aa.; Joergensen, P.; Olsen, J.; Ruud, K.; Aagren, H.; Andersen, T.; Bak, K.L.; Bakken, V.; Christiansen, O.; Dahle, P.; Dalskov, E.K.; Enevoldsen, T.; Fernandez, B.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Kobayashi, R.; Koch, H.; Mikkelsen, K.V.; Norman, P.; Packer, M.J.; Saue, T.; Taylor, P.R.; Vahtras, O.
39. 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.; Schültz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P.E.M.; Widmark, P.-O. MOLCAS Version 4; Lund University: Lund, Sweden, 1997.
40. Mokrushin, V.; Bedanov, V.; Tsang, W.; Zachariah, M.; Knyazev, V. ChemRate Version 1.10; National Institue of Standards and Technology: Gaithersburg, MD, 1999.
41. Chase, M.W., Jr. NIST-JANAF Thermochemical Tables, 4th ed.; J. Phys. Chem. Ref. Data 1998, Monograph 9, 1.
42. Rusic, B.; Feller, D.; Dixon, D.; Peterson, K.A.; Harding, L.B.; Asher, R.L.; Wagner, A.F. J. Phys. Chem. A 2001, 105, 1.
43. Drowart, J.; Myers, C.E.; Szwarc, R.; Vander Auwera-Mahieu, A.; Uy, O.M. J. Chem. Soc., Faraday Trans. 2 1972, 68, 1749.
44. Bauschlicher, C.W., Jr. J. Phys. Chem. 1999, 103, 11126.
45. Hildenbrand, D.L.; Lau, K.H. J. Chem. Phys. 1994, 100, 8373.
46. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A. J. Chem. Phys. 2000, 112, 7374.
47. 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.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411.
48. Mallard, W.G.; Westley, F.; Herron, J.T.; Hampson, R.G.; Frizzell, D.H. NIST Chemical Kinetic Database: Version 2Q98, Dec. 1998, National Institute of Standards and Technology: Gaithersburg, MD 20899.