Vibrational energy relaxation of HOD in liquid D2O

Journal of Chemical Physics

Volumn 104, Issue 6, 1996, Pages 2356-2368

  Rey, Rossend ^a   Hynes, James T ^b  

^a UNIVERSITAT POLITÈCNICA DE CATALUNYA   (Spain)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000679082     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.470931     Document Type: Article

References (61)

1. J.R. Scherer, in Adv. Infrared Raman Spectrosc. 5, 3 (1988).
2. G.E. Walrafen, in Water: a Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1972), Vol. 1, Chap. 3.
3. H. Graener, G. Seifert, and A. Laubereau, Phys. Rev. Lett. 66, 2092 (1991).
4. K.L. Vodopyanov, J. Chem. Phys. 94, 5389 (1991).
5. V.M. Madigosky and T.A. Litovitz, J. Chem. Phys. 34, 489 (1961).
6. J. Chesnoy and G.M. Gale, Adv. Chem. Phys. 70, 297 (1988).
7. relax≈0.34 ps. This is consistent with some limits quoted in text above, although we will argue that the longer experimental time (≈8 ps) is most likely correct. However, a hard sphere collision picture is not plausible in a hydrogen-bonded liquid (Ref. 10), as noted in the Introduction.
8. C.B. Harris, D.E. Smith, and D.J. Russell, Chem. Rev. 90, 481 (1990).
9. P.F. Zittel and D.E. Masturzo, J. Chem. Phys. 90, 977 (1989).
10. R.M. Whitnell, K.R. Wilson, and J.T. Hynes, J. Phys. Chem. 94, 8625 (1990);
11. J. Chem. Phys. 96, 5354 (1992).
12. D.W. Oxtoby, Adv. Chem. Phys. 47, 487 (1981).
13. M. Bruehl and J.T. Hynes, Chem. Phys. 175, 205 (1993).
14. F.E. Figueirido and R.M. Levy, J. Chem. Phys. 97, 703 (1992);
15. H. Gai and G.A. Voth, J. Chem. Phys. ibid. 99, 740 (1993);
16. R.M. Whitnell and I. Benjamin, Chem. Phys. Lett. 204, 45 (1993);
17. B.J. Gertner, K. Ando, R. Bianco, and J.T. Hynes, Chem. Phys. 183, 309 (1994).
18. H.K. Shin, J. Chem. Phys. 98, 1964 (1993).
19. Since vibrational energy relaxation is a nonadiabatic process, in principle it might also be studied via more general surface-hopping methodologies for a quantum solute in a classical solvent (at the wave function level see e.g. Ref. 17 and references therein; at the density matrix level, see e.g. Ref. 18 and references therein). Applications of these to date have however been restricted to simulation times of a few hundred femtoseconds, while the present problem deals with times of order 10 ps (the work in Ref. 19 is of interest in this connection).
20. Fixed classical field Monte Carlo simulations for liquid water have been used to study the vibrational frequency spectrum, as opposed to vibrational energy relaxation, in Ref. 20. It is interesting to note that the dynamical effect of the solvent on the spectrum is better accounted for in MD simulations (methodologically equivalent to the ones performed in this work) rather than in Monte Carlo sampling (Ref. 21).
21. F. Webster, P.J. Rossky, and R.A. Friesner, Comp. Phys. Commun. 63, 494 (1991);
22. T.H. Muphrey and P.J. Rossky, J. Chem. Phys. 99, 515 (1993);
23. D.F. Coker and L. Xiao, J. Chem. Phys. ibid. 102, 496 (1995).
24. J. Mavri and H.J.C. Berendsen, J. Mol. Struct. 322, 1 (1994).
25. R. Alimi, R.B. Gerber, A.D. Hammerich, R. Kosloff, and M.A. Ratner, J. Chem. Phys. 93, 6484 (1990);
26. K. Haugh and H. Metiu, J. Chem. Phys. ibid. 97, 4781 (1992).
27. J.R. Reimercand R.O. Watts, Chem. Phys. Lett. 94, 222 (1983);
28. Chem. Phys. 91, 201 (1984).
29. L. Ojamae, J. Tegenfeld, J. Lindgren, and K. Hermansson, Chem. Phys. Lett. 195, 97 (1992).
30. S. Velsko and D.W. Oxtoby, Chem. Phys. Lett. 69, 462 (1980).
31. A. Staib and J.T. Hynes, Chem. Phys. Lett. 204, 197 (1993).
32. A.Staib, R. Rey, and J.T. Hynes, in Ultrafast Reaction Dynamics and Solvent Effects, edited by Y. Gauduel and P.J. Rossky (AIP, New York, 1994), pp. 173-190.
33. M. Berkowitz and R.B. Gerber, Chem. Phys. 37, 369 (1979).
34. G. Herzberg, Infrared and Roman Spectra of Polyatomic Molecules (Van Nostrand, Princeton, 1968).
35. R. Rey and J.T. Hynes (unpublished).
36. Thus, the coupling Eq. 2.3 allows for a change in the angular momentum of the HOD arising from torques related to the vibrational motion.
37. C.W. Kem and M. Karplus, in Water: A Comprehensive Treatise, edited by F. Franks (Plenum, New York, 1972), Vol. 1, Chap. 2.
38. B.J. Berne, R.G. Gordon, and J. Jortner, J. Chem. Phys. 47, 1600 (1967).
39. M.G. Sceats and S.A. Rice, J. Chem. Phys. 71, 973 (1979).
40. D.F. Smith and J. Overend, Spectrochim. Acta 28A, 471 (1972).
41. K. Kuchitsu and Y. Morino, Bull. Chem. Soc. Jpn. 38, 814 (1965).
42. M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1989).
43. K. Toukan and A. Rahman, Phys. Rev. B 31, 2643 (1985).
44. (a) O. Teleman and B. Jönsson, J. Comp. Chem. 7, 58 (1986);
45. (b) In Ref. 36
46. it has been shown that the two step algorithm used here has some effects on time correlation functions, due to energy nonconservation effects, for a ratio of 10 for the two time steps. Such effects are not expected to be significant in the present work due to the small ratio of 3, the present use of averaging over initial configurations, and the present inclusion of velocity scaling in the constant temperature simulation. For example, there are difficulties with the mean kinetic energy in the study of Ref. 36(c), but the correct mean kinetic energy is found in the present work;
47. M. E. Tuckerman, B.J. Berne, and A. Rossi, J. Chem. Phys. 94, 1465 (1991).
48. G. Ciccotti and J.P. Ryckaert, Comput. Phys. Rep. 4, 345 (1986).
49. O. Teleman, B. Jönsson, and S. Engström, Mol. Phys. 60, 193 (1987).
50. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, A. di Nola, and J.R. Haak, J. Chem. Phys. 81, 3684 (1984).
51. J.T. Yardley, Introduction to Molecular Energy Transfer (Academic, New York, 1980), Chap..2.
52. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Vetterling, Numerical Recipes: The Art of Scientific Computing, 2nd ed. (Cambridge University, Cambridge, 1992).
53. J. Marti, J.A. Padro, and E. Guàrdia, Mol. Simul. 11, 321 (1993).
54. 3Cl relaxation studies of Ref. 10.
55. H. Graener and G. Seifert, J. Chem. Phys. 98, 36 (1993).
56. 1S. Bratos and J.Cl. Leicknam, J. Chem. Phys. 101, 4536 (1994).
57. -1. This high frequency would tend to overemphasize the importance of the O-O vibration as an accepting mode, compared to alternative libration/hindered rotational modes (Ref. 50).
58. E.J. Heilweil, M.P. Casassa, R.R. Cavanagh, and J.C. Stephenson, J. Chem. Phys. 81, 2856 (1984).
59. K.L. Vodopyanov, Sov. Phys. JETP 70, 114 (1990).
60. T.R. Dyke, J. Chem. Phys. 66, 492 (1977).
61. J.R. Reimers and R.O. Watts, Chem. Phys. 85, 83 (1984).