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 Department of Environmental and Radiological Health Sciences   (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)

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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.
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37. 3 for the polarizability of iodine, which seems rather large (e.g., it is larger than the polarizability of iodide).
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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.
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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.
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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
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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.
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75. 31 This is not expected to greatly influence the present results but could be of consequence for larger cluster systems.
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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).