Janet Del Bene and Meredith Jordan are supported by a grant from the Theoretical and Computational Chemistry Program and the Division of International Programs at NSF. The anharmonic treatment of vibration is necessary to understand and assign the complex infrared spectra of hydrogen-bonded complexes in which the hydrogen-bonded proton excutes large-amplitude motion. This research will develop and extend the accurate treatment of anharmonicity, and will also investigate the effect of matrices on the infrared spectra of hydrogen-bonded complexes.
Hydrogen bonding determines the properties of systems ranging from condensed water to complex biomolecules. Despite extensive studies, there are still important unresolved questions about the significance and interpretation of experimental infrared spectra and about the theoretical understanding of the hydrogen-bonding character. This work will provide the scientific community with new and more powerful tools for examining hydrogen bonding in a variety of chemical and biological systems.
