Kinetics of the reaction of vinyl radicals with NO: Ab initio theory, master equation predictions, and laser absorption measurements

Physical Chemistry Chemical Physics

Volumn 6, Issue 9, 2004, Pages 2216-2223

  Striebel, Frank ^a,d   Jusinski, Leonard E ^a   Fahr, Askar ^b,e   Halpern, Joshua B ^c   Klippenstein, Stephen J ^a   Taatjes, Craig A ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^c HOWARD UNIVERSITY   (United States)

^d UNIVERSITY OF KARLSRUHE   (Germany)

^e AMERICAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HELIUM; IODINE DERIVATIVE; NITRIC OXIDE; RADICAL; UNCLASSIFIED DRUG; VINYL DERIVATIVE; VINYL IODIDE;

AB INITIO CALCULATION; ABSORPTION; ANALYTIC METHOD; ARTICLE; CHEMICAL REACTION KINETICS; ENERGY; HIGH TEMPERATURE; ISOMERIZATION; LASER; MEASUREMENT; MOLECULE; PHOTOLYSIS; PREDICTION; PRESSURE; REACTION ANALYSIS; RING OPENING; ROOM TEMPERATURE; SIMULATION; SURFACE PROPERTY; TECHNIQUE; TEMPERATURE; TEMPERATURE DEPENDENCE; THEORETICAL STUDY;

EID: 2942553007     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b401163e     Document Type: Article

References (44)

1. M. Frenklach, D. W. Clary, W. C. Gardiner and S. E. Stein, Proc. Combust. Inst., 1985, 20, 887.
2. J. H. Kiefer, Int. J. Chem. Kinet., 1993, 25, 215-219.
3. A. Fahr and A. H. Laufer, J. Phys. Chem., 1990, 94, 726-729.
4. V. D. Knyazev and I. R. Slagle, J. Phys. Chem., 1996, 100, 16 899-16 911.
5. V. D. Knyazev, S. I. Stoliarov and I. R. Slagle, Proc. Combust. Inst., 1996, 26, 513-519.
6. H. E. Hunziker, H. Kneppe, A. D. McLean, P. Siegbahn and H. R. Wendt, Can. J. Chem., 1983, 61, 993-995.
7. C. D. Pibel, A. McIlroy, C. A. Taatjes, S. Alfred, K. Patrick and J. B. Halpern, J. Chem. Phys., 1999, 110, 1841-1843.
8. M. B. Pushkarsky, A. M. Mann, J. S. Yeston and C. B. Moore, J. Chem. Phys., 2001, 115, 10 738-10 744.
9. M. Shahu, C.-H. Yang, C. D. Pibel, A. McIlroy, C. A. Taatjes and J. B. Halpern, J. Chem. Phys., 2002, 116, 8343-8352.
10. A. G. Sherwood and H. E. Gunning, J. Phys. Chem., 1965, 69, 1732-1736.
11. A. G. Sherwood and H. E. Gunning, J. Am. Chem. Soc., 1963, 85, 3506-3508.
12. S. W. Benson, Int. J. Chem. Kinet., 1994, 26, 997-1011.
13. H. Ogura, Bull. Chem. Soc. Jpn., 1978, 51, 3418-3425.
14. R. Sumathi, H. M. T. Nguyen, M. T. Nguyen and J. Peeters, J. Phys. Chem. A, 2000, 104, 1905-1914.
15. J. S. Pilgrim, R. T. Jennings and C. A. Taatjes. Rev. Sci. Instrum., 1997, 68, 1875-1878.
16. S. Yamashita, Chem. Lett., 1975, 9, 967-970.
17. A. Fahr and S. E. Stein, Proc. Combust. Inst., 1989, 22, 1023.
18. J. A. Seetula, in Annales Academiae Scientiarum Fennicae, Series A, II. Chemica, 1991, pp. 1-45.
19. J. A. Seetula, J. J. Russell and D. Gutman, J. Am. Chem. Soc., 1990, 112, 1347-1353.
20. A. D. Becke, J. Chem. Phys., 1993, 98, 5648-5652.
21. W. J. Hehre, L. Radom, J. A. Pople and P. v. R. Schleyer, Ab Initio Molecular Orbital Theory, Wiley, New York, 1987.
22. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle and J. A. Pople, GAUSSIAN 98, 1998.
23. J. A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys., 1987, 87, 5968-5975.
24. J. M. L. Martin, Chem. Phys. Lett., 1996, 269, 669-678.
25. T. H. Dunning, J. Chem. Phys., 1989, 90, 1007-1023.
26. D. Feller and D. A. Dixon, J. Chem. Phys., 2001, 115, 3484-3496.
27. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem., 1989, Supplement 23, 199-207.
28. T. J. Lee, A. P. Rendell and P. R. Taylor, J. Phys. Chem., 1990, 94, 5463-5468.
29. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett., 1988, 145, 514-522.
30. H.-J. Werner and P. J. Knowles, J. Chem. Phys., 1988, 89, 5803-5814.
31. R. D. Amos, A. Bernhardsson, A. Berning, P. Celani, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, P. J. Knowles, T. Korona, R. Lindh, A. W. Lloyd, S. J. McNicholas, F. R. Manby, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schutz, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson and H.-J. Werner, MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles 2002.1.
32. Parallel Quantum Solutions (PQS) QS16-200R Parallel Quantum-Station.
33. J. A. Miller, S. J. Klippenstein and S. H. Robertson, Proc. Combust. Inst., 2000, 28, 1479-1486.
34. J. A. Miller, S. J. Klippenstein and S. H. Robertson, J. Phys. Chem. A, 2000, 104, 7525-7536.
35. J. A. Miller, S. J. Klippenstein and S. H. Robertson, J. Phys. Chem. A, 2000, 104, 9806.
36. D. K. Hahn, S. J. Klippenstein and J. A. Miller, Faraday Discuss., 2001, 119, 79-100.
37. S. J. Klippenstein, J. Chem. Phys., 1992, 96, 367-372.
38. S. J. Klippenstein, J. Phys. Chem., 1994, 98, 11 459-11 464.
39. J. A. Miller and S. J. Klippenstein, Int. J. Chem. Kinet., 2001, 33, 654-668.
40. J. D. DeSain, S. J. Klippenstein, J. A. Miller and C. A. Taatjes, J. Phys. Chem. A, 2003, 107, 4415-4427.
41. S. J. Klippenstein, A. F. Wagner, R. C. Dunbar, D. M. Wardlaw, S. H. Robertson and J. A. Miller, VARIFLEX 1.12m, 2002.
42. J. A. Miller, S. J. Klippenstein and C. Raffy, J. Phys. Chem. A, 2002, 106, 4904-4913.
43. J. A. Miller and S. J. Klippenstein. Phys. Chem. Chem. Phys., 2004, 6, 1192-1202.
44. J. A. Miller and S. J. Klippenstein, J. Phys. Chem. A, 2003, 107, 2680-2692.