Trajectory study of photodissociation dynamics in the NaI(H2O) cluster system

Journal of Physical Chemistry A

Volumn 102, Issue 23, 1998, Pages 4100-4110

  Peslherbe, Gilles H ^a,b   Ladanyi, Branka M ^b   Hynes, James T ^a,c  

^a UNIVERSITY OF COLORADO   (United States)

^b Immunology and Pathology   (United States)

^c UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000546910     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9802533     Document Type: Article

References (86)

1. Rosker, M. J.; Rose, T. S.; Zewail, A. H. Chem. Phys. Lett. 1988, 146, 175. Rose, T. S.; Rosker, M. J.; Zewail, A. H. J. Chem. Phys. 1988, 88, 6672.
2. Rosker, M. J.; Rose, T. S.; Zewail, A. H. Chem. Phys. Lett. 1988, 146, 175. Rose, T. S.; Rosker, M. J.; Zewail, A. H. J. Chem. Phys. 1988, 88, 6672.
3. (a) Rose, T. S.; Rosker, M. J.; Zewail, A. H. J. Chem. Phys. 1989, 91, 7415.
4. (b) Cong, P.; Roberts, G.; Herek, J. L.; Mohktari, A.; Zewail, A. H. J. Chem. Phys. 1996, 100, 7832.
5. Cong, P.; Mohktari, A.; Zewail, A. H. Chem. Phys. Lett. 1990, 172, 109. Mohktari, A.; Cong, P.; Herek, J. L.; Zewail, A. H. Nature 1990, 348, 225.
6. Cong, P.; Mohktari, A.; Zewail, A. H. Chem. Phys. Lett. 1990, 172, 109. Mohktari, A.; Cong, P.; Herek, J. L.; Zewail, A. H. Nature 1990, 348, 225.
7. Zewail, A. H. J. Chem. Soc., Faraday Trans. 1989, 85, 1221. Zewail, A. H. Faraday Trans. Chem. Soc. 1991, 91, 207. Zewail, A. H. Femtochemistry - Ultrafast Dynamics of the Chemical Bond; World Scientific: Singapore, 1994. Zewail, A. H. In Femtosecond Chemistry; Manz, J., Wöste, L., Eds.; VCH: New York, 1994; Vol. 1, p 15.
8. Zewail, A. H. J. Chem. Soc., Faraday Trans. 1989, 85, 1221. Zewail, A. H. Faraday Trans. Chem. Soc. 1991, 91, 207. Zewail, A. H. Femtochemistry - Ultrafast Dynamics of the Chemical Bond; World Scientific: Singapore, 1994. Zewail, A. H. In Femtosecond Chemistry; Manz, J., Wöste, L., Eds.; VCH: New York, 1994; Vol. 1, p 15.
9. Zewail, A. H. J. Chem. Soc., Faraday Trans. 1989, 85, 1221. Zewail, A. H. Faraday Trans. Chem. Soc. 1991, 91, 207. Zewail, A. H. Femtochemistry - Ultrafast Dynamics of the Chemical Bond; World Scientific: Singapore, 1994. Zewail, A. H. In Femtosecond Chemistry; Manz, J., Wöste, L., Eds.; VCH: New York, 1994; Vol. 1, p 15.
10. Zewail, A. H. J. Chem. Soc., Faraday Trans. 1989, 85, 1221. Zewail, A. H. Faraday Trans. Chem. Soc. 1991, 91, 207. Zewail, A. H. Femtochemistry - Ultrafast Dynamics of the Chemical Bond; World Scientific: Singapore, 1994. Zewail, A. H. In Femtosecond Chemistry; Manz, J., Wöste, L., Eds.; VCH: New York, 1994; Vol. 1, p 15.
11. Lin, S. H.; Fain, B.; Hamer, N. In Advances in Chemical Physics; Prigogine, I., Rice, S. A., Eds.; Wiley: New York, 1990; Vol. 74; p 123.
12. Jouvet, C.; Martrenchard, S.; Solgadi, D.; Dedonder-Lardeux, C.; Mons, M.; Grégoire, G.; Dimicoli, I.; Piuzzi, F.; Visticot, J. P.; Mestdagh, J. M.; Doliveira, P.; Meynadier, P.; Perdrix, M. J. Phys. Chem. A 1997, 101, 2555.
13. Lee, S.-Y.; Pollard, W. T.; Mathies, R. A. J. Chem. Phys. 1989, 90, 6146.
14. (a) Engel, V.; Metiu, H. Chem. Phys. Lett. 1989, 155, 77.
15. (b) Braun, M.; Meier, C.; Engel, V. J. Chem. Phys. 1996, 105, 530.
16. (c) Engel, V.; Metiu, H.; Almeida, R.; Marcus, R. A.; Zewail, A. H. Chem. Phys. Lett. 1988, 152, 1. Engel, V.; Metiu, H. J. Chem. Phys. 1989, 90, 6116.
17. (c) Engel, V.; Metiu, H.; Almeida, R.; Marcus, R. A.; Zewail, A. H. Chem. Phys. Lett. 1988, 152, 1. Engel, V.; Metiu, H. J. Chem. Phys. 1989, 90, 6116.
18. Martinez, T. J.; Levine, R. D. Chem. Phys. Lett. 1996, 259, 252. Martinez, T. J.; Levine, R. D. J. Chem. Phys. 1996, 105, 6334.
19. Martinez, T. J.; Levine, R. D. Chem. Phys. Lett. 1996, 259, 252. Martinez, T. J.; Levine, R. D. J. Chem. Phys. 1996, 105, 6334.
20. Kauzmann, W. Quantum Chemistry, an Introduction; Academic: New York, 1957.
21. Berry, R. S. In Alkali Halide Vapors; Davidovits, P., McFadden, D. L., Eds.; Academic: New York, 1979.
22. Peslherbe, G. H.; Bianco, R.; Hynes, J. T.; Ladanyi, B. M. J. Chem. Soc., Faraday Trans. 1997, 93, 977.
23. Grégoire, G.; Mons, M.; Dedonder-Lardeux, C.; Jouvet, C. Is NaI soluble in water clusters? Eur. Phys. J., in press.
24. See, for example, the following. Amar, F. G.; Berne, B. J. J. Phys. Chem. 1984, 88, 6720. Perera, L.; Amar, F. G. J. Chem. Phys. 1989, 90, 7354. Finney, L. M.; Martens, C. C. J. Phys. Chem. 1993, 97, 13477. Syage, J. A. J. Phys. Chem. 1995, 99, 5772. Delaney, N.; Faeder, J.; Maslen, P. E.; Parson, R. J. Phys. Chem. A 1997, 101, 8147. Batista, V. S.; Coker, D. F. J. Chem. Phys. 1997, 106, 7102.
25. See, for example, the following. Amar, F. G.; Berne, B. J. J. Phys. Chem. 1984, 88, 6720. Perera, L.; Amar, F. G. J. Chem. Phys. 1989, 90, 7354. Finney, L. M.; Martens, C. C. J. Phys. Chem. 1993, 97, 13477. Syage, J. A. J. Phys. Chem. 1995, 99, 5772. Delaney, N.; Faeder, J.; Maslen, P. E.; Parson, R. J. Phys. Chem. A 1997, 101, 8147. Batista, V. S.; Coker, D. F. J. Chem. Phys. 1997, 106, 7102.
26. See, for example, the following. Amar, F. G.; Berne, B. J. J. Phys. Chem. 1984, 88, 6720. Perera, L.; Amar, F. G. J. Chem. Phys. 1989, 90, 7354. Finney, L. M.; Martens, C. C. J. Phys. Chem. 1993, 97, 13477. Syage, J. A. J. Phys. Chem. 1995, 99, 5772. Delaney, N.; Faeder, J.; Maslen, P. E.; Parson, R. J. Phys. Chem. A 1997, 101, 8147. Batista, V. S.; Coker, D. F. J. Chem. Phys. 1997, 106, 7102.
27. See, for example, the following. Amar, F. G.; Berne, B. J. J. Phys. Chem. 1984, 88, 6720. Perera, L.; Amar, F. G. J. Chem. Phys. 1989, 90, 7354. Finney, L. M.; Martens, C. C. J. Phys. Chem. 1993, 97, 13477. Syage, J. A. J. Phys. Chem. 1995, 99, 5772. Delaney, N.; Faeder, J.; Maslen, P. E.; Parson, R. J. Phys. Chem. A 1997, 101, 8147. Batista, V. S.; Coker, D. F. J. Chem. Phys. 1997, 106, 7102.
28. See, for example, the following. Amar, F. G.; Berne, B. J. J. Phys. Chem. 1984, 88, 6720. Perera, L.; Amar, F. G. J. Chem. Phys. 1989, 90, 7354. Finney, L. M.; Martens, C. C. J. Phys. Chem. 1993, 97, 13477. Syage, J. A. J. Phys. Chem. 1995, 99, 5772. Delaney, N.; Faeder, J.; Maslen, P. E.; Parson, R. J. Phys. Chem. A 1997, 101, 8147. Batista, V. S.; Coker, D. F. J. Chem. Phys. 1997, 106, 7102.
29. See, for example, the following. Amar, F. G.; Berne, B. J. J. Phys. Chem. 1984, 88, 6720. Perera, L.; Amar, F. G. J. Chem. Phys. 1989, 90, 7354. Finney, L. M.; Martens, C. C. J. Phys. Chem. 1993, 97, 13477. Syage, J. A. J. Phys. Chem. 1995, 99, 5772. Delaney, N.; Faeder, J.; Maslen, P. E.; Parson, R. J. Phys. Chem. A 1997, 101, 8147. Batista, V. S.; Coker, D. F. J. Chem. Phys. 1997, 106, 7102.
30. Peslherbe, G. H.; Ladanyi, B. M.; Hynes, J. T. Structure and Free Energetics of NaI in Water Clusters. A Theoretical Study. Manuscript in preparation.
31. Peslherbe, G. H.; Ladanyi, B. M.; Hynes, J. T. Nonadiabatic Trajectory Studies of the Photodissociation Dynamics of NaI in Small Water Clusters. Manuscript in preparation.
32. Mulliken, R. S. J. Chim. Phys. 1949, 46, 497. Pariser, R. J. Chem. Phys. 1953, 21, 568. Pohl, H. A.; Rein, R.; Appel, K. J. Chem. Phys. 1964, 41, 3383.
33. Mulliken, R. S. J. Chim. Phys. 1949, 46, 497. Pariser, R. J. Chem. Phys. 1953, 21, 568. Pohl, H. A.; Rein, R.; Appel, K. J. Chem. Phys. 1964, 41, 3383.
34. Mulliken, R. S. J. Chim. Phys. 1949, 46, 497. Pariser, R. J. Chem. Phys. 1953, 21, 568. Pohl, H. A.; Rein, R.; Appel, K. J. Chem. Phys. 1964, 41, 3383.
35. Sakai, Y.; Miyoshi, E.; Anno, T. Can. J. Chem. 1992, 70, 309.
36. CRC Handbook of Chemistry and Physics, 77th ed.; Lide, D. R., Ed.; CRC: Boca Raton, Fl., 1996.
37. 3 for the polarizability of iodine, which seems rather large (e.g., it is larger than the polarizability of iodide).
38. Tully, J. C. J. Chem. Phys. 1990, 93, 1061. Tully, J. C. Int. J. Quantum Chem., Quantum Chem. Symp. 1991, 25, 299. Hammes-Schiffer, S.; Tully, J. C. J. Chem. Phys. 1994, 101, 4657.
39. Tully, J. C. J. Chem. Phys. 1990, 93, 1061. Tully, J. C. Int. J. Quantum Chem., Quantum Chem. Symp. 1991, 25, 299. Hammes-Schiffer, S.; Tully, J. C. J. Chem. Phys. 1994, 101, 4657.
40. Tully, J. C. J. Chem. Phys. 1990, 93, 1061. Tully, J. C. Int. J. Quantum Chem., Quantum Chem. Symp. 1991, 25, 299. Hammes-Schiffer, S.; Tully, J. C. J. Chem. Phys. 1994, 101, 4657.
41. In the original Tully-Preston method [Tully, J. C.; Preston, R. K. J. Chem. Phys. 1971, 55, 562], the various electronic-states amplitudes in the time-dependent wave function at the diabatic state curve-crossing point determine how trajectories branch out to these states. Alternatively, a Landau-Zener model (see ref 32) was also used to compute transition probabilities or branching ratios.
42. Alternative methods have been reported to estimate the quantum decoherence time of a system so that quantum amplitudes along a trajectory can be reset at decoherence time intervals, avoiding the need for propagating swarms of trajectories [see, for example, Schwartz, B. J.; Bittner, E. R.; Prezhdo, O. V.; Rossky, P. J. J. Chem. Phys. 1996, 104, 5942 and references therein]. Although the latter method is particularly economical for condensedphase simulations, we employ the original trajectory swarm methodology, in the present work, for simplicity.
43. See, for example, the following. Bala, P.; Grochowski, P.; Lesyng, B., McCammon, J. A. J. Phys. Chem. 1996, 100, 2535. Schwartz, B. J.; Bittner, E. R.; Prezhdo, O. V.; Rossky, P. J. J. Chem. Phys. 1996, 104, 5942. Coker, D. F. In Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993; p 315.
44. See, for example, the following. Bala, P.; Grochowski, P.; Lesyng, B., McCammon, J. A. J. Phys. Chem. 1996, 100, 2535. Schwartz, B. J.; Bittner, E. R.; Prezhdo, O. V.; Rossky, P. J. J. Chem. Phys. 1996, 104, 5942. Coker, D. F. In Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993; p 315.
45. See, for example, the following. Bala, P.; Grochowski, P.; Lesyng, B., McCammon, J. A. J. Phys. Chem. 1996, 100, 2535. Schwartz, B. J.; Bittner, E. R.; Prezhdo, O. V.; Rossky, P. J. J. Chem. Phys. 1996, 104, 5942. Coker, D. F. In Computer Simulation in Chemical Physics; Allen, M. P., Tildesley, D. J., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993; p 315.
46. Hellmann, J. Einführung in die Quantenchemie; Deuticke & Co.: Leipzig, 1937. Feynman, R. P. Phys. Rev. 1939, 56, 340.
47. Hellmann, J. Einführung in die Quantenchemie; Deuticke & Co.: Leipzig, 1937. Feynman, R. P. Phys. Rev. 1939, 56, 340.
48. Note that analytic forces, instead of Hellmann-Feynman forces, have also been used in previous nonadiabatic molecular dynamics simulations. See, for example, the following. Maslen, P. E.; Papanikolas, J. M.; Faeder, J.; Parson, R. J. Chem. Phys. 1994, 101, 5731. Faeder, J.; Delaney, N.; Maslen, P. E.; Parson, R. Chem. Phys. Lett. 1997, 270, 196.
49. Note that analytic forces, instead of Hellmann-Feynman forces, have also been used in previous nonadiabatic molecular dynamics simulations. See, for example, the following. Maslen, P. E.; Papanikolas, J. M.; Faeder, J.; Parson, R. J. Chem. Phys. 1994, 101, 5731. Faeder, J.; Delaney, N.; Maslen, P. E.; Parson, R. Chem. Phys. Lett. 1997, 270, 196.
50. For a discussion of the Hellmann-Feynman forces in first-principles or mixed quantum/classical MD simulations, see for example, the following. Bolton, K.; Hase, W. L.; Peslherbe, G. H. In Multidimensional Molecular Dynamics Methods; Thompson, D. L., Ed.; World Scientific: River Edge, NJ, 1997.
51. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637. Andersen, H. C. J. Comput. Phys. 1982, 52, 24.
52. Swope, W. C.; Andersen, H. C.; Berens, P. H.; Wilson, K. R. J. Chem. Phys. 1982, 76, 637. Andersen, H. C. J. Comput. Phys. 1982, 52, 24.
53. Verlet, L. Phys. Rev. 1967, 159, 98.
54. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes, the Art of Scientific Computing, 2nd ed.; Cambridge University Press: Cambridge, England, 1992.
55. Jouvet, C.; Dedonder-Lardeux, C. Private communication.
56. Landau, L. D. Phys. Z. Sowjetunion 1932, 2, 46. Zener, C. Proc. R. Soc. London A 1932, 137, 696. Stueckelberg, E. C. G. Helv. Phys. Acta 1932, 5, 369.
57. Landau, L. D. Phys. Z. Sowjetunion 1932, 2, 46. Zener, C. Proc. R. Soc. London A 1932, 137, 696. Stueckelberg, E. C. G. Helv. Phys. Acta 1932, 5, 369.
58. Landau, L. D. Phys. Z. Sowjetunion 1932, 2, 46. Zener, C. Proc. R. Soc. London A 1932, 137, 696. Stueckelberg, E. C. G. Helv. Phys. Acta 1932, 5, 369.
59. + species, in reasonable agreement with the results of ref 6. We do not address this species here or subsequently because of its minor role.
60. The oscillation periods reported in ref 6 are 1260, 1180, and 950 fs for excitation wavelengths of 310, 312, and 347 nm, respectively. A crude interpolation/extrapolation of these results yields a period of ∼1600 fs at 296 nm.
61. Hebert, A. J.; Lovas, F. J.; Melenders, C. A.; Hollowell, C. D.; Story, T. L.; Street, K. J. Chem. Phys. 1968, 48, 2834.
62. See, for example, the following. Atkins, P. W.; Friedman, R. S. Molecular Quantum Mechanics; Oxford University Press: New York, 1997; Chapter 8.
63. i0n is negative (-0.3). Note that the same primitive treatment predicts a ground state dipole moment of ∼13 D, which roughly corresponds to a (+1, -1) charge distribution for NaI.
64. 18
65. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
66. Jorgensen, W. L.: Severance, D. L. J. Chem. Phys. 1993, 99, 4233.
67. Chandrasekhar, J.; Spellmeyer, D. C.; Jorgensen, W. L. J. Am. Chem. Soc. 1984, 106, 903.
68. The parameters for the iodide-water OPLS potentials were chosen to reproduce the experimental interaction energy and the calculated HF/3-21+G geometry of the ion-water complex, as was done for fluoride and chloride in ref 41. The resulting Lennard-Jones parameters are ∈ = 0.225 kcal/mol and σ = 3.97 Å.
69. Dang, L. X.; Pettitt, B. M. J. Phys. Chem. 1987, 91, 3349.
70. Peslherbe, G. H.; Ladanyi, B. M.; Hynes, J. T. Unpublished results.
71. 2O with respect to dissociation is underestimated and water evaporation is somewhat overestimated in the present calculation.
72. 2O with respect to dissociation is underestimated and water evaporation is somewhat overestimated in the present calculation.
73. See also the following. Zichi, D. A.; Ciccotti, G.; Kapral, R.; Hynes, J. T. J. Phys. Chem. 1989, 93, 6261. Benjamin, I.; Barbara, P. F.; Gertner, B. J.; Hynes, J. T. J. Phys. Chem. 1995, 99, 7557.
74. See also the following. Zichi, D. A.; Ciccotti, G.; Kapral, R.; Hynes, J. T. J. Phys. Chem. 1989, 93, 6261. Benjamin, I.; Barbara, P. F.; Gertner, B. J.; Hynes, J. T. J. Phys. Chem. 1995, 99, 7557.
75. 31 This is not expected to greatly influence the present results but could be of consequence for larger cluster systems.
76. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: New York, 1989.
77. Hill, T. L. Statistical Mechanics. Principles and Selected Applications; McGraw-Hill: New York, 1956.
78. Dzidic, I.; Kebarle, P. J. Phys. Chem. 1970, 74, 1466. Kebarle, P. Annu. Rev. Phys. Chem. 1977, 28, 445.
79. Dzidic, I.; Kebarle, P. J. Phys. Chem. 1970, 74, 1466. Kebarle, P. Annu. Rev. Phys. Chem. 1977, 28, 445.
80. Hiraoka, K.; Mizuse, S.; Yamabe, S. J. Phys. Chem. 1988, 92, 3943.
81. Nosé, S. Mol. Phys. 1984, 52, 255.
82. Ciccotti, G.; Ryckaert, J. P. Comput. Phys. Rep. 1986, 4, 345.
83. For instance, moving the NaI curve-crossing point from 7.1 to 7.5 Å results in a Landau-Zener nonadiabatic transition probability 7 times larger.
84. Note that the present detection scheme requires significant access to the ionic portion of the excited state, as discussed in the text. Since this becomes less likely owing to water interaction effects on the excited state (see Figure 6a) and will become increasingly less likely with increasing cluster size (e.g., the discussion in ref 12), other schemes would become preferable. Indeed, a two-photon detection scheme sensitive to the shorter separation covalent portion of the excited state has been developed (Grégoire, G.; Mons, M.; Dimicoli, I.; Piuzzi, F.; Charron, E.; Dedonder-Lardeux, C.; Jouvet, C.; Martrenchard, S.; Solgadi, D.; Suzor-Weiner A. Submitted). In the context of the present calculations, a detection scheme centered on this shorter separation region would only lead to a phase shift in the present results.
85. 2O than it is for the isolated NaI (the potential is exponentially repulsive in this region).
86. + signal ratio of 6).