Reactions of HOCL + HCL + nH2O and HOCL + HBr + nH2O

Journal of Physical Chemistry A

Volumn 106, Issue 34, 2002, Pages 7850-7857

  Voegele, Andreas F ^a   Tautermann, Christofer S ^a   Loerting, Thomas ^b   Liedl, Klaus R ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSITIONS; ELECTRON TUNNELING; MOLECULAR DYNAMICS; OZONE; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; RATE CONSTANTS; UPPER ATMOSPHERE;

OZONE DEPLETION;

CHEMICAL REACTIONS;

EID: 0037195002     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0255583     Document Type: Article

References (67)

1. Molina, M.J.; Rowland, F.S. Nature (London) 1974, 249, 810-812.
2. Farman, J.G.; Gardiner, B.G.; Shanklin, J.D. Nature (London) 1985, 315, 207-210.
3. McElroy, M.B.; Salawitch, R.J.; Wofsy, S.C.; Logan, J.A. Nature (London) 1986, 321, 759-762.
4. Solomon, S.; Garcia, R.R.; Rowland, F.S.; Wuebbles, D.J. Nature (London) 1986, 321, 755-758.
5. Finlayson-Pitts, B.J.; Pitts, J.N., Jr. Chemistry of the Upper and Lower Atmosphere; Academic Press: San Diego, CA, 2000.
6. Solomon, S. Rev. Geophys. 1999, 37, 275-316.
7. Prather, M.J. Nature (London) 1992, 255, 534-537.
8. Chu, L.; Chu, L.T. J. Phys. Chem. A 1999, 103, 691-699.
9. Crutzen, P.J.; Müller, R.; Brühl, C.; Peter, T. Geophys. Res. Lett. 1992, 19, 1113-1116.
10. Hanson, D.R.; Lovejoy, E.R. J. Phys. Chem. 1996, 100, 6397-6405.
11. Abbatt, J.P.D.; Nowak, J.B. J. Phys. Chem. A 1997, 101, 2131-2137.
12. Richardson, S.L.; Francisco, J.S.; Mebel, A.M.; Morokuma, K. Chem. Phys. Lett. 1997, 270, 395-398.
13. Liu, Z.F.; Siu, C.K.; Tse, J.S. Chem. Phys. Lett. 1999, 309, 335-343.
14. Xu, S.C. J. Chem. Phys. 1999, 111, 2242-2254.
15. Zhou, Y.-F.; Liu, C.-B. Int. J. Quantum Chem. 2000, 78, 281-284.
16. Kroes, G.-J.; Clary, D.C. J. Phys. Chem. 1992, 96, 7079-7088.
17. Packer, M.J.; Clary, D.C. J. Phys. Chem. 1995, 99, 14323-14333.
18. Wang, L.; Clary, D.C. J. Chem. Phys. 1996, 104, 5663-5673.
19. Re, S.; Osamura, Y.; Suzuki, Y.; Schaefer, H.F., III. J. Chem. Phys. 1998, 109, 973-977.
20. Bussolin, G.; Casassa, S.; Pisani, C.; Ugliengo, P. J. Chem. Phys. 1998, 108, 9516-9528.
21. Geiger, F.M.; Hicks, J.M.; de Dios, A.C. J. Phys. Chem. A 1998, 102, 1514-1522.
22. Dibble, T.S.; Francisco, J.S. J. Phys. Chem. 1995, 99, 1919-1922.
23. Brown, A.R.; Doren, D.J. J. Phys. Chem. A 1997, 101, 6308-6312.
24. Zhou, Y.F.; Liu, C.B. J. Phys. Chem. Solids 1999, 60, 2001-2004.
25. Stephens, P.J.; Devlin, F.J.; Chabalowski, C.F.; Frisch, M.J. J. Phys. Chem. 1994, 98, 11623-11627.
26. Lynch, B.J.; Fast, P.L.; Harris, M.; Truhlar, D.G. J. Phys. Chem. A 2000, 104, 4811-4815.
27. Peng, C.; Ayala, P.Y.; Schlegel, H.B. J. Comput. Chem. 1996, 17, 49-56.
28. Durant, J.L. Chem. Phys. Lett. 1996, 256, 598-602.
29. Jursic, B.S. THEOCHEM (J. Mol. Struct.) 1997, 417, 89-94.
30. Lynch, B.J.; Truhlar, D.G. J. Phys. Chem. A 2001, 105, 2936-2941.
31. Becke, A.D. J. Chem. Phys. 1993, 98, 5648-5652.
32. Adamo, C.; Barone, V. Chem. Phys. Lett. 1997, 274, 242-250.
33. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664-675.
34. Lynch, B.J.; Truhlar, D.G. J. Phys. Chem. A 2002, 106, 842-846.
35. Curtiss, L.A.; Raghavachari, K.; Trucks, G.W.; Pople, J.A. J. Chem. Phys. 1991, 94, 7221-7230.
36. Curtiss, L.A.; Raghavachari, K.; Pople, J.A. J. Chem. Phys. 1993, 98, 1293-1298.
37. Curtiss, L.A.; Raghavachari, K.; Redfern, P.C.; Pople, J.A. J. Chem. Phys. 1998, 109, 7764-7776.
38. Curtiss, L.A.; Redfern, P.C.; Raghavachari, K.; Rassolov, V.; Pople, J.A. J. Chem. Phys. 1999, 110, 4703-4709.
39. Raghavachari, K.; Trucks, G.W.; Pople, J.A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483.
40. Møller, C.; Plesset, M.S. Phys. Rep. 1934, 46, 618-622.
41. Dunning, T.H., Jr. J. Chem. Phys. 1989, 90, 1007-1023.
42. Lee, T.J.; Taylor, P.R. Int. J. Quantum Chem., Quantum Chem. Symp. 1989, 23, 199-207.
43. Page, M.; McIver, J.W., Jr. J. Chem. Phys. 1988, 88, 922-935.
44. Chuang, Y.-Y.; Truhlar, D.G. J. Phys. Chem. A 1997, 101, 3808-3814.
45. Eyring, H. J. Chem. Phys. 1935, 3, 107-115.
46. Corchado, J.C.; Chuang, Y.-Y.; Fast, P.L.; Villá, J.; Hu, W.-P.; Liu, Y.-P.; Lynch, G.C.; Nguyen, K.A.; Jackels, C.F.; Melissas, V.S.; Lynch, B.J.; Rossi, I.; Coitiño, E.L.; Fernandez-Ramos, A.; Steckler, R.; Garrett, B.C.; Isaacson, A.D.; Truhlar, D.G. Polyrate, version 8.5.1; University of Minnesota: Minneapolis, MN, 2000.
47. Corchado, J.C.; Chuang, Y.-Y.; Coitiño, E.L.; Truhlar, D.G. Gaussrate, version 8.6; University of Minnesota: Minneapolis, MN, 2000.
48. Truhlar, D.G.; Hase, W.L.; Hynes, J.T. J. Phys. Chem. 1983, 87, 2664-2682.
49. Truhlar, D.G.; Garrett, B.C. Annu. Rev. Phys. Chem. 1984, 35, 159-189.
50. Truhlar, D.G.; Isaacson, A.D.; Garrett, B.C. In Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC Press: Boca Raton, FL, 1985; Chapter 2, pp 65-137.
51. Kreevoy, M.M.; Truhlar, D.G. In Investigation of Rates and Mechanisms of Reactions; Bernasconi, C.F., Ed.; John Wiley & Sons: New York, 1986; Chapter 1, pp 13-95.
52. Tucker, S.C.; Truhlar, D.G. In New Theoretical Concepts for Understanding Organic Reactions; Bertrán, J., Csizmadia, I.G., Eds.; NATO ASI Series C 267; Kluwer: Dordrecht, The Netherlands, 1989; pp 291-346.
53. Truhlar, D.G. In The Reaction Path in Chemistry: Current Approaches and Perspectives; Heidrich, D., Ed.; Kluwer: Dordrecht, The Netherlands, 1995; pp 229-255.
54. Truhlar, D.G.; Garrett, B.C.; Klippenstein, S.J. J. Phys. Chem. 1996, 100, 12771-12800.
55. Wigner, E. Z. Phys. Chem., Abt. B 1932, 32, 203-216.
56. Marcus, R.A.; Coltrin, M.E. J. Chem. Phys. 1977, 67, 2609.
57. Skodje, R.T.; Truhlar, D.G.; Garrett, B.C. J. Phys. Chem. 1981, 85, 3019-3023.
58. Baldridge, K.K.; Gordon, M.S.; Steckler, R.; Truhlar, D.G. J. Phys. Chem. 1989, 93, 5107-5119.
59. Fernández-Ramos, A.; Truhlar, D.G. J. Chem. Phys. 2001, 114, 1491-1496.
60. Oliphant, N.; Bartlett, R.J. J. Chem. Phys. 1994, 100, 6550-6561.
61. Jensen, F. Introduction to Computational Chemistry; Wiley & Sons: New York, 1999.
62. Uras-Aytemiz, N.; Joyce, C.; Devlin, J.P. J. Phys. Chem. A 2001, 105, 10497-10500.
63. Xu, S.C.; Zhao, X.S. J. Phys. Chem. A 1999, 103, 2100-2106.
64. Loerting, T.; Liedl, K.R.; Rode, B.M. J. Am. Chem. Soc. 1998, 120, 404-412.
65. Loerting, T.; Liedl, K.R.; Rode, B.M. J. Chem. Phys. 1998, 109, 2672-2679.
66. Loerting, T.; Liedl, K.R. Chem.-Eur. J. 2001, 7, 1662-1669.
67. Tautermann, C.S.; Voegele, A.F.; Loerting, T.; Kohl, I.; Hallbrucker, A.; Mayer, E.; Liedl, K.R. Chem.-Eur. J. 2002, 8, 66-73.