Absolute and relative-rate kinetics experiments and direct dynamics computations for the reaction of Br atoms with CH2ClBr

Journal of Physical Chemistry A

Volumn 110, Issue 21, 2006, Pages 6821-6832

  Imrik, K ^a   Kovács, Gg ^a   Fejes, I ^a   Szilagyi I ^a   Sarzynski D ^a,c   Dobe S ^a   Berces T ^a   Marta F ^a   Espinosa Garcia J ^b  

^a CHEMICAL RESEARCH CENTER   (Hungary)

^b UNIVERSITY OF EXTREMADURA   (Spain)

^c WROCLAW MEDICAL UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE; FLUORESCENCE; GAS CHROMATOGRAPHY; PHOTOLYSIS; RATE CONSTANTS; REACTION KINETICS;

ARRHENIUS LAW; LASER FLASH PHOTOLYSIS; RELATIVE-RATE KINETICS; TEMPERATURE RANGE;

SUBSTITUTION REACTIONS;

EID: 33745463456     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0563078     Document Type: Article

References (71)

1. WMO (World Meteorological Organization). Scientific Assessment of Ozone Depletion: 2002, Global Ozone Research and Monitoring Project; Report No. 47; World Meteorological Organization: Geneva, 2003; 498 pp.
2. Rasmussen, R. A.; Khalil, M. A. K. Geophys. Res. Lett. 1984, 11, 433.
3. Class, T. H.; Ballschmiter, K. J. Atmos. Chem. 1988, 6, 35.
4. Wuebbles, D. J.; Jain, A. K.; Patten, K. O.; Connell, P. S. Atmos. Environ. 1998, 32, 107.
5. Kistiakowsky, G. B.; Van Artsdalen, E. R. J. Chem. Phys. 1944, 12, 469.
6. McMillen, D. F.; Golden, D. M. Annu. Rev. Phys. Chem. 1982, 33, 493.
7. Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994, 98, 2788.
8. Ruscic, B.; Boggs, J. E.; Burcat, A.; Császár, A. G.; Demaison, J.; Janoschek, R.; Martin, J. M. L.; Morton, M. L.; Rossi, M. J.; Stanton, J. F.; Szalay, P. G.; Westmoreland, P. R.; Zabel, F.; Bérces, T. J. Phys. Chem. Ref. Data 2005, 34, 573.
9. Seakins, P. W.; Pilling, M. J.; Niiranen, J. T.; Gutman, D.; Krasnoperov, L. A. J. Phys. Chem. 1992, 96, 9847.
10. Dobis, O.; Benson, S. W. J. Phys. Chem. A 1997, 101, 6030.
11. Benson, S. W.; Dobis, O. J. Phys. Chem. 1998, 102, 5175.
12. Krasnoperov, L. N.; Mehta, K. J. Phys. Chem. A 1999, 103, 8008.
13. Yu, H. G.; Nyman, G. J. Phys. Chem. A 2001, 105, 2240.
14. Espinosa-García, J. J. Chem. Phys. 2002, 117, 2076.
15. Sheng, L.; Li, Z. S.; Liu, J. Y.; Sun, C. C. J. Chem. Phys. 2003, 119, 10585.
16. Seetula, J. A. Phys. Chem. Chem. Phys. 2003, 5, 849.
17. Baldridge, K. M.; Gordon, M. S.; Steckler, R.; Truhlar, D. G. J. Phys. Chem. 1989, 93, 5107.
18. Espinosa-García, J.; Corchado, J. C.; Truhlar, D. G. J. Am. Chem. Soc. 1997, 119, 9891.
19. Villa, J.; González-Lafont, A.; Lluch, J. M.; Corchado, J. C.; Espinosa-García, J. J. Chem. Phys. 1997, 107, 7266.
20. Dóbé, S.; Bérces T.; Turányi T.; Márta, F.; Grussdorf, J.; Temps, F.; Wagner, H. Gg. J. Phys. Chem. 1996, 100, 19864.
21. Imrik, K.; Dóbé, S.; Bérces, T. Int. J. Chem. Kinet. 2001, 33, 49.
22. Fettis, G. C.; Knox, J. H.; Trotman-Dickenson, A. F. J. Chem. Soc. 1960, 4177.
23. Miyokawa, K.; Tschuikow-Roux, E. J. Phys. Chem. 1990, 94,715.
24. Bierbach, A.; Barnes, I.; Becker, K. H. Int. J. Chem. Kinet. 1996, 28, 565.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratman, 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.; Menucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterki, J.; Petterson, 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, J. J.; 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. 7; Gaussian Inc.: Pittsburgh, PA, 1998.
26. Møller, C.; Plesset, M. S. Mol. Phys. 1934, 46, 618.
27. Isaacson, A. D.; Truhlar, D. G. J. Chem. Phys. 1982, 76, 1380.
28. Raghavachari, K. J. Chem. Phys. 1985, 82, 4607.
29. Nobes, R. M.; Pople, J. A.; Radom, L.; Handy, N. C.; Knowles, P. L. Chem. Phys. Lett. 1987, 138, 481.
30. Bartlett, R. J. J. Phys. Chem. 1989, 93, 1697.
31. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
32. Ma, N. L.; Smith, B. J.; Pople, J. A.; Radom, L. J. Am. Chem. Soc. 1991, 113, 7903.
33. Durant, J. L.; Rohlfing, C. M. J. Chem. Phys. 1993, 98, 8031.
34. Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99.
35. Morokuma, K.; Kato, S. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D. G., Ed.; Plenum: New York, 1981; p 243.
36. Kraka, E.; Dunning, T. H. In Advances in Molecular Electronic Structure Theory, JAI: New York, 1990; Vol. I, p 129.
37. Garrett, B. C.; Truhlar, D. G. J. Am. Chem. Soc. 1979, 101, 4534.
38. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In The Theory of Chemical Reactions; Baer, M., Ed.; Chemical Rubber: Boca Raton, FL, 1985; Vol. 4.
39. Lu, D. h.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y. P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, G. C.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 71, 235.
40. Chuang, Y. Y.; Corchado, J. C.; Fast, P. L.; Villá, J.; Coitiño, E. L.; Hu, W. P.; Liu, Y. P.; Lynch, G. C.; Nguyen, K.; Jackells, C. F.; Gu, M. Z.; Rossi, I.; Clayton, S.; Melissas, V.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE, version 8.4; University of Minnesota: Minneapolis, 1999.
41. McGivern, W. S.; Li, R.; Zou, P.; North, S. W. J. Chem. Phys. 1999, 111, 5771.
42. Timonen, R. S.; Seetula, J. A.; Gutman, D. J. Phys. Chem. 1990, 94, 3005.
43. Timonen, R. S.; Seetula, J. A.; Niiranen, J. J.; Gutman, D. J. Phys. Chem. 1991, 95, 4009.
44. -1 from ref 59.
45. Espinosa-García, J.; Dóbé, S. J. Phys. Chem. A 1999, 103, 6387.
46. -1 from MP2/6-31G(d,p) calculations of Espinosa-García, ref 70.
47. Hehre, W. J.; Radom, L.; Schleyer, P. R.; Pople, J. A. Ab initio Molecular Orbital Theory; Wiley: New York, 1989; p 228.
48. JANAF Thermochemical Tables, 3rd ed.; Chase, M. W., Davies, C. A., Downey, J. R., Frurip, D. J., McDonald, R. A., Syverud, A. N., Eds.; National Standard Reference Data Series 14; National Bureau of Standards; Washington, DC, 1985.
49. Jacox, M. E. J. Phys. Chem. Ref. Data 1984, 13, 945.
50. Pyykkö, P. Chem. Rev. 1988, 88, 563.
51. Peterson, K. A.; Kendall, R. A.; Dunning, T. H. J. Chem. Phys. 1993, 99, 1930.
52. Martin, J. M. L.; Taylor, P. R. J. Phys. Chem. 1998, 102, 2995.
53. Espinosa-García, J.; Corchado, J. C. J. Chem. Phys. 1994, 101, 8700.
54. Espinosa-García, J. J. Phys. Chem. A 2000, 104, 7537.
55. Bernstein, H. J. J. Phys. Chem. 1965, 69, 1550.
56. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances, 4th ed; Hemisphere: New York, 1991; Vol. 2, Part 2.
57. Skorobogatov, G. A.; Dymov, B. P.; Nedozrelova, I. V. Russ. J. Gen. Chem. (Engl. Transl.) 1996, 66, 1777.
58. Imrik, K.; Sarzyñski, D.; Dóbé, S.; Bérces T.; Márta, F. React. Kinet. Catal. Lett. 2003, 78, 309.
59. Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere: New York, 1989; see also http://www.codata.org/ codata/databases/key1.html.
60. Imrik, K. Unpublished results.
61. Fernández-Ramos, A.; Truhlar, D. G. J. Chem. Phys. 2001, 114, 1491.
62. Fernández-Ramos, A.; Truhlar, D. G.; Gorchado, J. C.; Espinosa-García, J. J. Phys. Chem. 2002, 106, 4957.
63. Donovan, R. J.; Husain, D. Trans. Faraday Soc. 1966, 62, 2987.
64. Bondi, D. K.; Connor, J. N. L.; Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1983, 78, 5981.
65. Smith, I. W.; Ravishankara, A. R. J. Phys. Chem. A 2002, 106, 4798.
66. Hansen, J. C.; Francisco, J. S. Chem. Phys. Chem. 2002, 3, 833.
67. Masgrau, L.; González-Lafont, A.; Lluch, J. M. J. Comput. Chem. 1999, 20, 1685.
68. Espinosa-García, J. Mol. Phys. 1999, 97, 629.
69. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
70. Espinosa-García, J. unpublished results from MP2/6-31G(d,p) calculations; a list of the calculated thermodynamic properties is available from the authors on request.
71. Numerical Data and Functional Relationships in Science and Technology; Hellwege, K. H., Hellwege, A. M., Eds.; Springer-Verlag: Berlin, 1987; Vol. 15 (supplement to Vol. 11-17).