A hamiltonian with a subset of normal modes for studying mode-specific energy transfer in intermodular collisions

Journal of Physical Chemistry A

Volumn 105, Issue 12, 2001, Pages 2617-2625

  Yan, Tianying ^a   Hase, William L ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONICITIES; INTERMOLECULAR COLLISONS; TRANSLATIONAL ENERGY;

DEGREES OF FREEDOM (MECHANICS); ENERGY EFFICIENCY; ENERGY TRANSFER; EQUATIONS OF MOTION; HAMILTONIANS; INTEGRATION; MONOLAYERS; SCATTERING; SELF ASSEMBLY;

MOLECULAR DYNAMICS;

EID: 0035967395     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003554x     Document Type: Article

References (54)

1. Stanton, R. V.; Miller, J. L.; Kollman, P. A. In Modern Methods for Multidimensional Dynamics Computations in Chemistry; Thompson, D. L., Ed.; World Scientific: London, 1998; p 355.
2. Landman, U.; Luedtke, W. D.; Nitzan, A. Surf. Sci. 1989, 210, L177.
3. Mann, D. J.; Hase, W. L. Tribology Lett. 1999, 7, 153.
4. Bunker, D. L. Methodol. Comput. Phys. 1971, 10, 287.
5. Raff, L. M.; Thompson, D. L. In Theory of Chemical Reaction Dynamics; Baer, M., Ed.; CRC Press: Boca Raton, FL, 1985; Vol. 3, p 1.
6. Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C. Molecular Vibrations; McGraw-Hill: New York, 1955; p 303.
7. Yardley, J. T. Introduction to Molecular Energy Transfer, Academic Press: New York, 1980; p 95.
8. Klassen, J. S.; Kebarle, P. J. Am. Chem. Soc. 1997, 119, 6552.
9. Meroueh, O.; Hase, W. L. J. Phys. Chem. A 1999, 103, 3981.
10. Cooks, R. G.; Ast, T.; Pradeep, T.; Wysocki, V. Acc. Chem. Res. 1994, 27, 316.
11. (b) Vekey, K.; Somogyi, A.; Wysocki, V. H. J. Mass Spectrom. 1995, 30, 212.
12. (c) Lim, H.; Schultz, D. G.; Yu, C.; Hanley, L. Anal. Chem. 1999, 13, 2307.
13. Saecker, M. E.; Govoni, S. T.; Kowalski, D. V.; King, M. E.; Nathanson, G. M. Science 1991, 252, 1421.
14. Yan, T.-Y.; Hase, W. L. Phys. Chem. Chem. Phys. 2000, 2, 901.
15. (b) Yan, T.-Y.; Hase; W. L.; Barker, J. R. Chem. Phys. Lett. 2000, 329, 84.
16. Miller, W. H.; Smith, F. T. Phys. Rev. A 1978, 17, 939.
17. (b) Miller, W. H. J. Phys. Chem. 1983, 87, 3811.
18. Dunning, T. H., Jr.; Kraka, E.; Eades, R. A. Faraday Discuss. Chem. Soc. 1987, 84, 427.
19. Wang, H.; Hase, W. L. Chem. Phys. 1996, 212, 247.
20. Song, K.; de Sainte Claire, P.; Hase, W. L.; Hass, K. C. Phys. Rev. B 1995, 52, 2949.
21. Heller, E. J.; Stechel, E. B.; Davis, M. J. J. Chem. Phys. 1980, 73, 4720.
22. Sibert, E. L.; Reinhardt, W. P.; Hynes, J. T. J. Chem. Phys. 1984, 81, 1115.
23. Levine, R. D.; Bernstein, R. B. Chemical Reaction Dynamics and Chemical Reactivity; Oxford: New York, 1987; p 312.
24. Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C. Molecular Vibrations; McGraw-Hill: New York, 1955; p 273.
25. Califano, S. Vibrational States; Wiley: New York, 1976; p 16.
26. Flygare, W. F. Molecular Structure and Dynamics; Prentice Hall: Englewood Cliffs, NJ, 1978; p 39.
27. Hase, W. L.; Ludlow, D. M.; Wolf, R. J.; Schlick, T. J. Phys. Chem. 1981, 55, 958.
28. Advances in Classical Trajectory Methods, Vol. 1, Intramolecular and Nonlinear Dynamics; Hase, W. L., Ed.; JAI: London, 1992.
29. Raff, L. M. J. Chem. Phys. 1988, 89, 5680.
30. For an anharmonic system the average kinetic and potential energies are not necessarily equal as is the case for a harmonic system; Schiff, L. I. Quantum Mechanics, 3rd ed.; McGraw-Hill: New York, 1968;p 180.
31. Hase, W. L.; Wolf, R. J.; Sloane, C. S. J. Chem. Phys. 1979, 71, 2911.
32. Lu, D. -h; Hase, W. L. J. Chem. Phys. 1988, 89, 6723.
33. Califano, S. Vibrational States; Wiley: New York, 1976; p 23.
34. Goldstein, H. Classical Mechanics; Addison-Wesley: London, 1950; p 48.
35. Chapman, S.; Bunker, D. L. J. Chem. Phys. 1975, 62, 2890.
36. Sloane, C. S.; Hase, W. L. J. Chem. Phys. 1977, 66, 1523.
37. Herzberg, G. Molecular Spectra and Molecular Structure II; Van Nostrand Reinhold: New York, 1945; p 376.
38. Hase, W. L.; Ludlow, D. M.; Wolf, R. J.; Schlick, T. J. Phys. Chem. 1981, 85, 215.
39. Hase, W. L.; Duchovic, R. J.; Hu, X.; Komornicki, A.; Lim, K. F.; Lu, D. -h; Peslherbe, G. H.; Swamy, K. N.; Vande Linde, S. R.; Varandas, A.; Wang, H.; Wolf, R. J. QCPE 1996, 16, 671.
40. Burroughs, J. A.; Wainhaus, S. B.; Hanley, L. J. J. Phys. Chem. 1994, 98, 10913.
41. Bosio, S. B. M.; Hase, W. L. J. Chem. Phys. 1997, 107, 9677.
42. Peslherbe, G. H.; Wang, H.; Hase, W. L. In Advances in Chemical Physics, Vol. 105; Ferguson, D. M., Siepmann, J. I., Truhlan, D. G., Eds.; Wiley: New York, 1999; p 171.
43. Chen, V.-J.; Fenn, P. T.; Stimson, S.; Ng, C. Y. J. Chem. Phys. 1997, 106, 8274.
44. Chen, Y.-J.; Stimson, S.; Fenn, P. T.; Ng, C. Y.; Li, W.-K.; Ma, N. L. J. Chem. Phys. 1998, 108, 8020.
45. King, M. E.; Nathanson, G. M.; Hanning-Lee, M. A.; Minton, T. K. Phys. Rev. Lett. 1993, 70, 1026.
46. Benjamin, I.; Wilson, M.; Pohorille, A. J. Chem. Phys. 1994, 100, 6500.
47. Lipkin, N.; Gerber, R. B.; Moiseyev, N.; Nathanson, G. M. J. Chem. Phys. 1994, 100, 8408.
48. Nathanson, G. M.; Davidovits, P.; Warsnop, D. R.; Kolb, C. E. J. Phys. Chem. 1996, 100, 13007.
49. King, M. E.; Fiehrer, K. M.; Nathanson, G. M.; Minton, T. K. J. Phys. Chem. B 1997, 101, 6556.
50. Saecker, M. E.; Nathanson, G. M. J. Chem. Phys. 1993, 99, 7056.
51. Cohen, S. R.; Naaman, R.; Sagiv, Phys. Rev. Lett. 1987, 58, 1208.
52. Porter, M. D.; Bright, T. B.; Allara, D. L.; Chidsey, C. E. D. J. Am. Chem. Soc. 1987, 109, 3559.
53. Camilone, N., III; Chidsey, C. E. D.; Eisenberger, P.; Fenter, P.; Li, J.; Lian, K. S.; Liu, G.-Y.; Scoles, G. J. Chem. Phys. 1993, 99, 744.
54. Levine, R. D.; Bernstein, R. B. Chemical Reaction Dynamics and Chemical Reactivity; Oxford: New York, 1987; p 31.