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Susanne Raynor email:
sraynor@rutgers.edu
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Research Interests
Our research involves the development and application of quantum mechanical and collision dynamical theories to understand the physical and chemical properties of molecular and solid-state systems.Recently, we have been attempting to understand the physical properties and chemical reactions that occur in molecular solid-state systems, particularly those where long-range, many-body interactions play significant roles such as molecular solids under high pressure, ionic crystals, polymers, and hydrogen-bonded solids. Toward this end, a new quantum mechanical approach has been derived that accurately models the electronic structure of highly periodic systems and which has been succesfully applied to simple molecular solid systems at high pressure.
This method uses an ab initio self-consistent field approach to model infinitely periodic systems of covalent, ionic, hydrogen-bonded, and/or non-bonded interactions. Because it directly incorporates the high translational symmetry of the system studied, while maintaining the full infinitely extended Hamiltonian operator, it provides a far more accurate means of calculating system properties than conventional few-body, or cluster, models.
We are using our approach to determine the factors which lead to variations in the geometries of interaction between hydrogen-bonded monomer units. Besides the dimer-type structure that carboxylic acids form in the gaseous state, catamer-type structures, (hydrogen-bonded polymers) can also occur in the crystalline state. Why some compounds crystallize in one form, while others crystallize in a different form, has yet to be explained. We hope to address this question with our current studies.