Quantum Intramolecular Dynamics

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Professor Robert E. Wyatt at the Department of Chemistry, University of Texas at Austin, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for theoretical studies of the spectra, dynamics, and reactions of small polyatomic molecules. The work supported under this grant is specifically concerned with spectroscopy and with time-dependent vibrational dynamics; it is divided into three main topics. First, there is the study of the high energy vibrational spectra and dynamics of three representative molecules. Second, new mathematical and computational methods are being developed for the efficient treatment of the challenging computations which occur in the first topic. In the third topic, research is being carried out on new theoretical methods which are required in order to be able to study very large molecular systems. The common theme which links the various parts of the work being carried out under this grant is to obtain information about and understanding of the time, spatial, and energetic aspects of the evolution of vibrationally excited states. The dynamical properties and the spectra of molecules are consequences of the way in which the electrons and the nuclei which compose the molecule interact with each other. A goal of the supported research is to learn how information about these fundamental interactions can be extracted from a knowledge of the molecular dynamics and spectra.