Improved computation of sum frequency generation spectrum of the surface of water

Journal of Physical Chemistry B

Volumn 110, Issue 7, 2006, Pages 3158-3163

  Morita, Akihiro ^a,b,c  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; COMPUTATION THEORY; STATISTICAL METHODS; SURFACE TREATMENT;

MOLECULAR MODELING; SUM FREQUENCY GENERATION (SFG);

WATER;

EID: 33644907481     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp058155m     Document Type: Article

References (32)

1. Buck, M.; Himmelhaus, M. J. Vac. Sci. Technol A 2001, 19, 2717-2736.
2. Bain, C. D. J. Chem. Soc., Faraday Trans. 1995, 91, 1281-1296.
3. Miranda, P. B.; Shen, Y. R. J. Phys. Chem. B 1999, 103, 3292-3307.
4. Shultz, M. J.; Schnitzer, C.; Simonelli, D.; Baldelli, S. Int. Rev. Phys. Chem. 2000, 19, 123-153.
5. Richmond, G. L. Chem. Rev. 2002, 102, 2693-2724.
6. Morita, A.; Hynes, J. T. Chem. Phys. 2000, 258, 371-390.
7. Yen, Y. L.; Zhang, C.; Held, H.; Mebel, A. M.; Wei, X.; Lin, S. H.; Shen, Y. R. J. Chem. Phys. 2001, 114, 1837-1843.
8. Morita, A.; Hynes, J. T. J. Phys. Chem. B 2002, 106, 673-685.
9. Perry, A.; Ahlborn, H.; Space, B.; Moore, P. B. J. Chem. Phys. 2003, 118, 8411-8419.
10. Wei, X.; Shen, Y. R. Phys. Rev. Lett. 2001, 86, 4799-4802.
11. Monta, A. Chem. Phys. Lett. 2004, 398, 361-366.
12. Shen, Y. R. In Surface Spectroscopy by Nonlinear Optics; Hansch, T., Inguscio, M., Eds.; North-Holland: Amsterdam, 1994; Vol. CXX.
13. Pouthier, V.; Hoang, P. N. M.; Girardet, C. J. Chem. Phys. 1999, 110, 6963-6976.
14. Mukamel, S. Nonlinear Optical Spectroscopy; Oxford University Press: New York, 1995.
15. Bader, J. S.; Berne, B. J. J. Chem. Phys. 1994, 100, 8359-8366.
16. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, M. F.; Hermans, J. Interaction Models for Water in Relation to Protein Hydration. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, The Netherlands, 1981.
17. Martf, J.; Padró, J. A.; Guàrdia, E. J. Mol. Liq. 1994, 62, 17-31.
18. Perry, A.; Neipert, C.; Ridley, C.; Space, B. Phys. Rev. E 2005, 71, 050601.
19. Maroulis, G. Chem. Phys. Lett. 1998, 289, 403-411.
20. Raymond, E. A.; Tarbuck, T. L.; Brown, M. G.; Richmond, G. L. J. Phys. Chem. B 2003, 107, 546-556.
21. Bishop, D. M. Int. Rev. Phys. Chem. 1994, 13, 21-39.
22. Bella, S. D.; Marks, T. J.; Ratner, M. A. J. Am. Chem. Soc. 1994, 116, 4440-4445.
23. Sokhan, V. P.; Tildesley, D. J. Mol. Phys. 1997, 92, 625-640.
24. Taylor, R. S.; Dang, L. X.; Garrett, B. C. J. Phys. Chem. 1996, 100, 11720-11725.
25. Ferguson, D. M. J. Comput. Chem. 1995, 15, 501-511.
26. Du, Q.; Superfine, R.; Freysz, E.; Shen, Y. R. Phys. Rev. Lett. 1993, 70, 2313-2316.
27. Reference 20 shows two spectra, with and without calibration by the infrared refractive index. The present simulation should be compared with the experimental spectrum without the calibration, as discussed in section 2.
28. Liu, D.; Ma, G.; Levering, L. M.; Allen, H. C. J. Phys. Chem. B 2004, 108, 2252-2260.
29. Ostroverkhov, V.; Waychunas, G. A.; Shen, Y. R. Phys. Rev. Lett. 2005, 94, 046102.
30. Held, H.; Lvovsky, A. I.; Wei, X.; Shen, Y. R. Phys. Rev. B 2002, 66, 205110.
31. Raymond, E. A.; Tarbuck, T. L.; Richmond, G. L. J. Phys. Chem. B 2002, 106, 2817-2820.
32. Raymond, E. A.; Richmond, G. L. J. Phys. Chem. B 2004, 108, 5051-5059.