A direct dynamics trajectory study of F- + CH3OOH reactive collisions reveals a major non-IRC reaction path

Journal of the American Chemical Society

Volumn 129, Issue 32, 2007, Pages 9976-9985

  López, José G ^a   Vayner, Grigoriy ^a   Lourderaj, Upakarasamy ^a   Addepalli, Srirangam V ^a   Kato, Shuji ^b   DeJong, Wibe A ^c   Windus, Theresa L ^c   Hase, William L ^a  

^a TEXAS TECH UNIVERSITY   (United States)

^b UNIVERSITY OF COLORADO   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DISSOCIATION; POTENTIAL ENERGY; REACTION KINETICS;

DYNAMICS TRAJECTORIES; INTRINSIC REACTION COORDINATE (IRC); PRODUCT CHANNELS; REACTION DYNAMICS;

ORGANIC COMPOUNDS;

CARBON; OXYGEN;

ARTICLE; CHEMICAL REACTION KINETICS; COLLISIONALLY ACTIVATED DISSOCIATION; COMPLEX FORMATION; DISSOCIATION CONSTANT; ELIMINATION REACTION; INTRINSIC REACTION COORDINATE; MOLECULAR DYNAMICS; REACTION ANALYSIS; SIMULATION; STATISTICAL ANALYSIS;

EID: 34547893403     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0717360     Document Type: Article

References (54)

1. Fukui, K. J. Phys. Chem. 1970, 74, 4161.
2. Ishida, K.; Morokuma, K.; Komoraicki, A. J. Chem. Phys. 1977, 66, 2153.
3. Moylan, C. R.; Brauman, J. I. In Advances in Classical Trajectory Methods, Vol. 2, Dynamics of Ion-Molecule Complexes; Hase, W. L., Ed.; JAI Press Inc.: Greenwich, CT, 1994; p 95.
4. Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics: Theory and Experiments; Oxford University Press: New York, 1996.
5. Mann, D. J.; Hase, W. L. J. Am. Chem. Soc. 2002, 124, 3208.
6. Sun, L.; Song, K.; Hase, W. L. Science 2002, 296, 875.
7. Debbert, S. L.; Carpenter, B. K.; Hrovat, D. A.; Borden, W. T. J. Am. Chem. Soc. 2002, 124, 7896.
8. Ammal, S. C.; Yamataka, H.; Aida, M.; Dupuis, M. Science 2003, 299, 1555.
9. Townsend, D.; Lahankar, S. A.; Lee, S. K.; Chambreau, S. D.; Suits, A. G.; Zhang, X.; Rheinecker, J.; Harding, L. B.; Bowman, J. M. Science 2004, 1158.
10. Lahankar, S. A.; Chambreau, S. D.; Townsend, D.; Suits, F.; Faraum, J.; Zhang, X.; Bowman, J. M.; Suits, A. G. J. Chem. Phys. 2006, 125, 044303.
11. Houston, P. L.; Kable, S. H. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 16079.
12. ter Horst, M. A.; Schatz, G. C.; Harding, L. B. J. Chem. Phys. 1996, 105, 558.
13. Troya, D.; González, M.; Wu, G.; Schatz, G. C. J. Phys. Chem. A 2001, 105, 2285.
14. Pomerantz, A. E.; Camden, J. P.; Chiou, A. S.; Ausfelder, F.; Chawla, N.; Hase, W. L.; Zare, R. N. J. Am. Chem. Soc. 2005, 127, 16368.
15. Marcy, T. P.; Díaz, R. R.; Heard, D.; Leone, S. R.; Harding, L. B.; Klippenstein, S. J. J. Phys. Chem. A 2001, 105, 8361.
16. Meroueh, S. O.; Wang, Y.; Hase, W. L. J. Phys. Chem. A 2002, 106, 9983.
17. Yan, T.; Doubleday, C.; Hase, W. L. J. Phys. Chem. A 2004, 108, 9863.
18. Blanksby, S. J.; Ellison, G. B.; Bierbaum, B. V.; Kato, S. J. Am. Chem. Soc. 2002, 124, 3196.
19. Bolton, K.; Hase, W. L.; Peslherbe, G. H. In Modern Methods for Multidimensional Dynamics Computations in Chemistry; Thompson D. L., Ed.; World Scientific: Singapore, 1998; p 143.
20. Sun, L.; Hase, W. L. In Reviews in Computational Chemistry, Vol. 19; Lipkowitz, K., Larter, R., Cundari, T. R., Eds.; Wiley: New York, 2003; p 79.
21. Hase, W. L.; Song, K.; Gordon, M. S. Comput. Sci. Eng. 2003, 5, 36.
22. Hase, W. L.; Duchovic, R. J.; Hu, X.; Komornicki, A.; Lim, K. F.; Lu, D. H.; Peslherbe, G. H.; Swamy, S. R.; Vande Linde, S. R.; Varandas, A.; Wang, H.; Wolf, R. J. Quantum Chemistry Program Exchange (QCPE) Bulletin 1996, 16, 671.
23. (a) Aprà, E., et al. NWCHEM, a computational chemistry package for parallel computers, version 4.7; Pacific Northwest Laboratory: Richland, WA 99352, 2005.
24. (b) Kendall, R. A.; Aprà, E.; Bernholdt, D. E..; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260.
25. Peslherbe, G. H.; Wang, H.; Hase, W. L. In Advances in Chemical Physics, Vol. 105, Monte Carlo Methods in Chemical Physics; Ferguson, D. M., Siepman, J. I., Truhlar, D. G., Eds.; Wiley: New York, 1999; p 171.
26. Su, T.; Bowers, M. T. In Gas Phase Ion Chemistry, Vol. 1; Bowers, M. T., Ed.; Academic: New York, 1978; p 84.
27. Lourderaj, U.; Song, K.; Windus, T. L.; Zhuang, Y.; Hase, W. L. J. Chem. Phys. 2007, 126, 044105.
28. Truhlar, D. G.; Muckerman, J. T. In Atom-Molecule Collision Theory: a Guide for the Experimentalist; Bernstein R. B., Ed.; Plenum Press: New York, 1979; p 505.
29. Truhlar, D. G.; Hase, W. L.; Hynes, J. T. J. Phys. Chem. 1983, 87, 2664.
30. Zhu, L.; Hase, W. L. Chem. Phys. Lett. 1990, 175, 117.
31. Lu, D.; Hase, W. L. J. Chem. Phys. 1988, 89, 6723.
32. Miller, W. H.; Hase, W. L.; Darling, C. L. J. Chem. Phys. 2006, 91, 2863.
33. Hase, W. L.; Buckowski, D. G. J. Comput. Chem. 1982, 3, 335.
34. Bunker, D. L.; Hase, W. L. J. Chem. Phys. 1973, 59, 4621.
35. Peslherbe, G. H.; Wang, H.; Hase, W. L. J. Chem. Phys. 1995, 102, 5626.
36. Vayner, G.; Addepalli, S. V.; Song, K.; Hase, W. L. J. Chem. Phys. 2006, 125, 14317.
37. - product yield is given in footnote 9 of ref 18.
38. Vande Linde, S. R.; Hase, W. L. J. Am. Chem. Soc. 1989, 111, 2349.
39. Vande Linde, S. R.; Hase, W. L. J. Chem. Phys. 1990, 93, 7962.
40. Hase, W. L. Science 1994, 266, 998.
41. Wang, Y.; Hase, W. L.; Wang, H. J. Chem. Phys. 2003, 118, 2688.
42. Fitz, D. E.; Brumer, P. J. Chem. Phys. 1979, 70, 5527.
43. Martínez, T.; Hernández, M. L.; Alvariño, J. M.; Aoiz, F. J.; Sáez Rábanos, V. J. Chem. Phys. 2003, 119, 7871.
44. Carpenter, B. K. J. Am. Chem. Soc. 1985, 107, 5730.
45. Cho, Y. J.; Vande Linde, S. R.; Zhu, L.; Hase, W. L. J. Chem. Phys. 1992, 96, 8275.
46. Doubleday, C., Jr.; Bolton, K.; Hase, W. L. J. Am. Chem. Soc. 1997, 119, 5251.
47. Hrovat, D. A.; Fang, S.; Borden, W. T.; Carpenter, B. K. J. Am. Chem. Soc. 1997, 119, 5253.
48. Doubleday, C., Jr.; Bolton, K.; Hase, W. L. J. Phys. Chem. A 1998, 102, 3648.
49. Vande Linde, S. R.; Hase, W. L. J. Am. Chem. Soc. 1989, 111, 2349.
50. Vande Linde, S. R.; Hase, W. L. J. Phys. Chem. 1990, 94, 6148.
51. Huber, K.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules: Van Nostrand Reinhold Co.: New York, 1979.
52. Rosenbaum, N. H.; Owrutsky, J. C.; Tack, L. M.; Saykally, R. J. J. Chem. Phys. 1986, 84, 5308.
53. Duncan, J. L. Mol. Phvs. 1974, 28, 1177.
54. Reisner, D. E.; Field, R. W.; Kinsey, J. L.; Dai, H. L. J. Chem. Phys. 1984, 80, 5968.