Coupling of theory and experiment to unravel the vibrational spectra of small biomolecules and clusters

PHYS 47

K. D. Jordan, jordan@pitt.edu, Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260
Advances in experimental techniques have made possible the experimental measurement of the vibrational spectra of specific isomers of clusters and of individual biomolecules. However, experimental data alone are generally not sufficient for assigning the observed isomers/conformers, and it is necessary to combine the experimental studies with calculations of the spectra for a wide range of isomers. In this talk, results will be presented for (H2O)nH+ and (H2O)n- clusters, as well as for various biomolecules and model systems. These include examples for which vibrational anharmonicity is important as well as examples for which neither DFT methods nor MP2 approaches are fully adequate.
 

Computational Spectroscopy
1:20 PM-5:20 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 342, Oral

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008