COLL 46 |
| Akihiro Morita, Department of Chemistry, Kyoto University, Kyoto, 606-8502, Japan and James T. Hynes, Département de Chimie, Ecole Normale Supérieure, UMR 8640 PASTEUR, Department of Chemistry & Biochemistry, University of Colorado, 24, rue Lhomond, 75231 Paris Cedex 05, France. |
| While the vibrational Sum Frequency Generation spectroscopy can provide rich information on interfacial structure, interpretation of the experimental spectra in a molecular level is often not straightforward and sometime quite challenging. Theoretical analysis of SFG spectra is therefore strongly desired to make the SFG spectroscopy really useful to the surface characterization. We have developed two SFG theories of practical applicability, based on the energy representation and the time dependent representation, using the ab initio molecular orbital theory and molecular dynamics simulation. This talk mainly focuses on the latter theory based on the time correlation formalism of the SFG spectroscopy. While this is computationally more extensive than the former to be performed, it is considered to be fully non-empirical within the dipole treatment of the induced polarization. We will show some application to liquid surfaces and discuss future perspectives of the theoretical development. |
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Vibrational Analyses of Dry and Wet Surfaces
2:00 PM-5:45 PM, Sunday, March 28, 2004 Marriott -- Grand Ballroom H, Oral
Division of Colloid and Surface Chemistry |