H + CD 4 abstraction reaction dynamics: Product energy partitioning

Journal of Physical Chemistry A

Volumn 110, Issue 9, 2006, Pages 3017-3027

  Hu, Wenfang ^a   Lendvay, György ^b   Troya, Diego ^c   Schatz, George C ^a   Camden, Jon P ^d   Bechtel, Hans A ^d,e   Brown, Davida J A ^d   Martin, Marion R ^d   Zare, Richard N ^d  

^a NORTHWESTERN UNIVERSITY   (United States)

^b CHEMICAL RESEARCH CENTER   (Hungary)

^c VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^d STANFORD UNIVERSITY   (United States)

^e MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COLLISION ENERGY; DYNAMICS CALCULATIONS; ROTATIONAL LEVELS; SCATTERING DYNAMICS;

POTENTIAL ENERGY; REACTION KINETICS; ROTATION; THRESHOLD ELEMENTS; VIBRATIONS (MECHANICAL);

MOLECULAR DYNAMICS;

EID: 33645666461     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp055017o     Document Type: Article

References (70)

1. Chase Jr., M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. J. Phys. Chem. Ref. Data 1998, 14, Supplement 1.
2. Shaw, R. J. Phys. Chem. Ref. Data 1978, 7, 1179.
3. 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.
4. Rabinowitz, M. J.; Sutherland, J. W.; Patterson, P. M.; Klemm, B. R. J. Phys. Chem. 1991, 95, 674.
5. Marquaire, P. M.; Dastidar, A. G.; Manthorne, K. C.; Pacey, P. D. Can. J. Chem. 1994, 72, 600.
6. Bryukov, M. G.; Slagle, I. R.; Knyazev, V. D. J. Phys. Chem. A 2001, 105, 3107.
7. Sutherland, J.; Su, M.; Michael, J. Int. J. Chem. Kinet. 2001, 33, 669.
8. Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
9. Baeck, H. J.; Shin, K. S.; Yang, H.; Qin, Z.; Lissianski, V.; Gardner, J. J. Phys. Chem. 1995, 99, 15925.
10. Knyazev, V. D.; Bencsura, A.; Stoliarov, S. I.; Slagle, I. R. J. Phys. Chem. 1996, 100, 11346.
11. Germann, G.; Huh, Y.; Valentini, J. J. Chem. Phys. 1992, 96, 1957.
12. Camden, J. P.; Bechtel, H. A.; Zare, R. N. Angew. Chem., Int. Ed. 2003, 42, 5227.
13. Bunker, D. L.; Pattengill, M. D. Chem. Phys. Lett. 1969, 4, 315.
14. Bunker, D. L.; Pattengill, M. D. J. Chem. Phys. 1970, 53, 3041.
15. Valencich, T.; Bunker, D. L. Chem. Phys. Lett. 1973, 20, 50.
16. Valencich, T.; Bunker, D. L J. Chem. Phys. 1974, 61, 21.
17. Raff, L. M. J. Chem. Phys. 1974, 60, 2220.
18. Chapman, S.; Bunker, D. L. J. Chem. Phys. 1975, 62, 2890.
19. Joseph, T. R.; Steckler, R.; Truhlar, D. G. J. Chem. Phys. 1987, 87, 7036.
20. Jordan, M. J. T.; Gilbert, R. G. J. Chem. Phys. 1995, 102, 5669.
21. Espinosa-García, J. J. Chem. Phys. 2002, 116, 10664.
22. Wu, T.; Manthe, U. J. Chem. Phys. 2003, 119, 14.
23. Wu, T.; Werner, H. J.; Manthe, U. Science 2004, 306, 2227.
24. Kuntz, P. J.; Nemeth, E. M.; Polanyi, J. C.; Wong, W. H. J. Chem. Phys. 1969, 52, 4654.
25. Schatz, G. C.; Wagner, A. F.; Dunning, T. H. J. J. Phys. Chem. 1984, 88, 221.
26. Steckler, R.; Dykema, K. J.; Brown, F. B.; Hancock, G. C.; Truhlar, D. G.; Valencich, T. J. Chem. Phys. 1987, 87, 7024.
27. Huang, J.; Valentini, J. J.; Muckerman, J. T. J. Chem. Phys. 1995, 102, 5695.
28. Takayanagi, T. J. Chem. Phys. 1996, 104, 2237.
29. Kurosaki, Y.; Takayanagi, T. J. Chem. Phys. 1999, 110, 10830.
30. Yu, H.-G.; Nyman, G. J. Chem. Phys. 1999, 111, 3508.
31. Yu, H.-G.; Chem. Phys. Lett. 2000, 332, 538.
32. Wang, M. L.; Li, Y.; Zhang, J. Z. H.; Zhang, D. H. J. Chem. Phys. 2000, 113, 1802.
33. Huarte-Larrañaga, F.; Manthe, U. J. Chem. Phys. 2000, 113, 5115.
34. Huarte-Larrañaga, F.; Manthe, U. J. Phys. Chem. A 2001, 105, 2522.
35. Bowman, J. M.; Wang, D.; Huang, X.; Huarte-Larrañaga, F.; Manthe, U. J. Chem. Phys. 2001, 114, 9683.
36. Pu, J.; Corchado, J.; Truhlar, D. J. Chem. Phys. 2001, 115, 6266.
37. Pu, J.; Truhlar, D. J. Chem. Phys. 2002, 117, 1479.
38. Wang, D.; Bowman, J. M. J. Chem. Phys. 2001, 115, 2055.
39. Yang, M.; Zhang, D. H.; Lee, S. J. Chem. Phys. 2002, 117, 9539.
40. Palma, J.; Echave, J.; Clary, D. C. J. Phys. Chem. A 2002, 106, 8256.
41. Pu, J.; Truhlar, D. J. Chem. Phys. 2002, 116, 1468.
42. Zhang, X.; Yang, G. H.; Han, K. L.; Wang, M. L.; Zhang, J. Z. H. J. Chem. Phys. 2003, 118, 9266.
43. Kerkeni, B.; Clary, D. C. J. Chem. Phys. 2004, 120, 2308.
44. Zhao, Y.; Yamamoto, T.; Miller, W. H. J. Chem. Phys. 2004, 120, 3100.
45. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
46. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
47. Camden, J. P.; Hu, W. F.; Bechtel, H. A.; Brown, D. J. A.; Martin, M. R.; Zare, R. N.; Lendvay, G.; Troya, D.; Schatz, G. C. J. Am. Chem. Soc. 2005, 127, 11898.
48. Camden, J. P.; Hu, W. F.; Bechtel, H. A.; Brown, D. J. A.; Martin, M. R.; Zare, R. N.; Lendvay, G.; Troya, D.; Schatz, G. C. J. Phys. Chem. A, in press.
49. Jacobs, A.; Volpp, H.-R.; Wolfrum, J. Chem. Phys. Lett. 1994, 218, 51.
50. Adelman, D. E.; Filseth, S. V.; Zare, R. N. J. Chem. Phys. 1993, 98, 4636.
51. Brouard, M.; Burak, I.; Minayev, D.; O'Keeffe, P.; Vallance, C.; Aoiz, F. J.; Bañares, L.; Castillo, J. F.; Zhang, D. H.; Collins, M. A. J. Chem. Phys. 2003, 118, 1162.
52. Brouard, M.; Burak, I.; Marinakis, S.; Rubio Lago, L.; Tampkins, P.; Vallance, C. J. Chem. Phys. 2004, 121, 10426.
53. Troya, D.; Gonzalez, M.; Schatz, G. C. J. Chem. Phys. 2001, 114, 8397.
54. Zhang, D. H.; Xie, D.; Yang, M.; Lee, S.-Y. Phys. Rev. Lett. 2002, 89, 283203.
55. Ahlswede, B.; Jug, K. J. Comput. Chem. 1999, 20, 563.
56. Jug, K.; Geudtner, G.; Homann, T. J. Comput. Chem. 2000, 21, 974.
57. Bredow, T.; Geudtner, G.; Jug, K. J. Comput. Chem. 2001, 22, 89.
58. Simpson, W. R.; Orr-Ewing, A. J.; Rakitzis, T. P.; Kandel, S. A.; Zare, R. N. J. Chem. Phys. 1995, 103, 7299.
59. Hudgens, J. W.; DiGiuseppe, T. G.; Lin, M. C. J. Chem. Phys. 1983, 79, 571.
60. Numerical Recipes in FORTRAN: The Art of Scientific computing, 2nd ed.; Press, W. H., Flannery, B. P., Teukolsky, S. A., Vetterling, W. T., Eds.; Cambridge University Press: Cambridge, England, and New York, 1992.
61. Bonnet, L.; Rayez, J. C. Chem. Phys. Lett. 1997, 277, 183.
62. Bañares, L.; Aoiz, F. J.; Honvault, P.; Bussery-Honvault, B.; Launay, J.-M. J. Chem. Phys. 2003, 118, 565.
63. Black, J. F.; Powis, I. J. Chem. Phys. 1988, 89, 3986.
64. Zhou, J.; Lin, J. J.; Shiu, W.; Pu, S. C.; Liu, K. J. Chem. Phys. 2003, 119, 2538.
65. Black, J. F.; Powis, I. J. Chem. Phys. 1988, 89, 3986.
66. 4) -ZPE(CD3) - ZPE(HD). In cases of ZPE violation, the fractions of the available energy released to the modes that violate the ZPE are set to zero. The available energy is renormalized so that the remaining fractions of energy sum to unity.
67. Polanyi, J. C.; Wong, W. H. J. Chem. Phys. 1969, 51, 1439.
68. Bechtel, H. A.; Camden, J. P.; Brown, D. J. A.; Zare, R. N. J. Chem. Phys. 2004, 120, 5096.
69. Evaluated Kinetic Data on Gas-Phase Hydrogen Transfer Reactions of Methyl Radicals; Kerr, J. A., Parsonage, M. J., Eds.; Butterworth: London, 1976.
70. Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243.