A theoretical analysis of the sum frequency generation spectrum of the water surface. II. Time-dependent approach

Journal of Physical Chemistry B

Volumn 106, Issue 3, 2002, Pages 673-685

  Morita, Akihiro ^a   Hynes, James T ^b,c  

^a KYOTO UNIVERSITY   (Japan)

^b UNIVERSITY OF COLORADO   (United States)

^c ECOLE NORMALE SUPÉRIEURE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; INTERFACES (MATERIALS); MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; POLARIZATION; SPECTROSCOPIC ANALYSIS; SURFACE STRUCTURE;

SUM FREQUENCY GENERATION (SFG) SPECTROSCOPY;

WATER;

EID: 0037165451     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0133438     Document Type: Article

References (59)

1. Eisenthal, K.B. Chem. Rev. 1996, 96, 1343.
2. Corn, R.M.; Higgins, D.A. Chem. Rep. 1994, 94, 107.
3. Tadjeddine, A.; Peremans, A. Surf. Sci. 1996, 368, 377.
4. Somorjai, G.A.; Rupprechter, G. J. Phys. Chem. B 1999, 103, 1623.
5. Shen, Y.R. In Proceedings of the International School of Physics "Enrico Fermi"; Hansch, T., Inguscio, M., Eds.; North-Holland: Amsterdam, 1994; Vol. 120, p 139.
6. Shultz, M. J.; Schnitzer, C.; Simonelli, D.; Baldelli, S. Int. Rep. Phys. Chem. 2000, 19, 123.
7. Allen, H.C.; Gragson, D.E.; Richmond, G.L. J. Phys. Chem. B 1999, 103, 660.
8. Brown, M.G.; Raymond, E.A.; Allen, H.C.; Scatena, L.F.; Richmond, G.L. J. Phys. Chem. A 2000, 104, 10220.
9. Allen, H.C.; Raymond, E.A.; Richmond, G.L. J. Phys. Chem. A 2001, 105, 1649.
10. Geiger, F.M.; Tridico, A.C.; Hicks, J.M. J. Phys. Chem. B 1999, 103, 8205.
11. Donaldson, D.J.; Guest, J.A.; Goh, M.C. J. Phys. Chem. 1995, 99, 9313.
12. Schnitzer, C.; Baldelli, S.; Shultz, M. J. Chem. Phys. Lett. 1999, 313, 416.
13. Baldelli, S.; Schnitzer, C.; Shultz, M.J.; Campbell, D.J. J. Phys. Chem. B 1997, 101, 10435.
14. Radüge, C.; Pflumio, V.; Shen, Y.R. Chem. Phys. Lett. 1997, 274, 140.
15. Shen, Y.R. Principle of Nonlinear Optics; Wiley: New York, 1984.
16. Dick, B. Chem. Phys. 1985, 96, 199.
17. Superfine, R.; Huang, J.Y.; Shen, Y.R. Phys. Rev. Lett. 1991, 66, 1066.
18. Hirose, C.; Yamamoto, H.; Akamatsu, N.; Domen, K. J. Phys. Chem. 1993, 97, 10064.
19. Zhang, D.; Gutow, J.; Eisenthal, K.B. J. Phys. Chem. 1994, 98, 13729.
20. Morita, A.; Hynes, J.T. Chem. Phys. 2000, 258, 371.
21. Yeh, Y.L.; Zhang, C.; Held, H.; Mebel, A.M.; Wei, X.; Lin, S.H.; Shen, Y.R. J. Chem. Phys. 2001, 114, 1837.
22. See, for example: Bianco, R.; Hynes, J.T. In Theoretical Methods in Condensed Phase Chemistry; Schwartz, S.D., Ed.; Kluwer: Dordrecht, Netherlands, 2000 and references therein.
23. Pouthier, V.; Hoang, P.N.M.; Girardet, C. J. Chem. Phys. 1999, 110, 6963.
24. McQuarrie, D.A. Statistical Mechanics; University Science Books: Herndon, VA, 2000.
25. Wei, X.; Shen, Y.R. Phys. Rev. Lett. 2001, 86, 4799.
26. Huggins, C.M.; Pimentel, G.C. J. Phys. Chem. 1956, 60, 1615.
27. Pimentel, G.C.; McClellan, A.L. The Hydrogen Bond; W.H. Freeman: San Francisco, 1960; Chapter 3.
28. Zilles, B.A.; Person, W.B. J. Chem. Phys. 1983, 79, 65.
29. Thompson, W.H.; Hynes, J.T. J. Am. Chem. Soc. 2000, 122, 6278 and references therein.
30. The valence bond mode of analysis of charge transfer in hydrogen bonds employed in ref 29 cannot be extended to the water system examined here; this could possibly be examined in future work in a Car-Parinello approach. (a) Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
31. (b) Laasonen, K.; Sprik, M.; Parrinello, M.; Car, R. J. Chem. Phys. 1993, 99, 9080.
32. Fröhlich, H. Theory of Dielectrics; Clarendon: Oxford, U.K., 1958.
33. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
34. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. 1988, B37, 785.
35. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A., Jr.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J, M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98, revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
36. Woon, D.E.; Dunning, T.H., Jr. J. Chem. Phys. 1994, 100, 2975.
37. Morita, A.; Kato, S. J. Chem. Phys. 1999, 110, 11987.
38. Oki, M. et al., Eds. Kagaku Binran, 4th ed.; Maruzen: Tokyo, 1993 (in Japanese).
39. 9 × (8 × 9/2) = 324, taking account of the two equivalent hydrogens.
40. Ferguson, D.M. J. Comput. Chem. 1995, 15, 501.
41. Berendsen, H.J.C.; Postma, J.P.M.; van Gunsteren, M.F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, Netherlands, 1981.
42. Chen, S.H.; Toukan, K.; Loong, C.K.; Price, D.L.; Teixeira, J. Phys. Rev. Lett. 1984, 53, 1360.
43. Kuchitsu, K.; Morino, Y. Bull. Chem. Soc. Jpn. 1965, 38, 814.
44. Ahlborn, H.; Ji, X.; Space, B.; Moore, P.B. J. Chem. Phys. 1999, 111, 10622.
45. Alien, M.P.; Tildesley, D.J. Computer Simulation of Liquids; Oxford University Press: New York, 1991.
46. 48 which is our main focus here.
47. Torrie, G.M.; Valleau, J.P. J. Chem. Phys. 1980, 73, 5807.
48. Valleau, J.P.; Gardner, A.A. J. Chem. Phys. 1987, 86, 4162.
49. Taylor, R.S.; Dang, L.X.; Garrett, B.C. J. Phys. Chem. 1996, 100, 11720.
50. Matsumoto, M.; Kataoka, Y. J. Chem. Phys. 1988, 88, 3233.
51. Berendsen, H.J.C.; Grigera, J.R.; Straatsma, T.P. J. Phys. Chem. 1987, 91, 6269.
52. The surface thickness is known to be sensitive to the force field employed and the correction of the long-range interaction. Sokhan, V.P.; Tildesley, D. J. Mol. Phys. 1997, 92, 625.
53. Downing, H.D.; Williams, D. J. Geophys. Res. 1975, 80, 1656.
54. Walrafen, G.E. J. Chem. Phys. 1967, 47, 114.
55. Bertie, J.E.; Lan, Z. Appl. Spectrosc. 1996, 50, 1047.
56. Benjamin, I. Phys. Rev. Lett. 1994, 73, 2083.
57. Du, Q.; Superfine, R.; Freysz, E.; Shen, Y.R. Phys. Rev. Lett. 1993, 70, 2313.
58. Schnizer, C.; Baldelli, S.; Campbell, D. J.; Shultz, M.J. J. Phys. Chem. A 1999, 103, 6383.
59. 9 However, the difference in temperature is not likely the reason for the different spectral shapes; ref 56 discussed the temperature dependence, concluding that there is no significant change over 10-80 °C in the water SFG spectra.