New Methods in Spectroscopy and Dynamics of Molecules

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Professor Eric Heller is supported by a grant from the Theoretical and Computational Chemistry Program to perform research in the area of molecular spectroscopy and dynamics. This theoretical research will have a major impact on furthering our fundamental understanding of molecular processes involved in chemical reactions. Several distinct but interrelated lines of research in the areas of time dependent quantum mechanics, semiclassical methods, molecular spectrosocpy, and quantum chaology will be explored. A new and very fast quantum propagation method will be developed. A basis set technique for treating high energy anharmonic dynamics will be studied. New methods in theory of radiationless transitions will be developed which allow classical trajectories to be used with greater accuracy. Deep tunneling matrix elements in intersystem crossing and nonvertical spectroscopy will be analyzed as potential semiclassical phase space tools. The spectra of highly anharmonic and possibly classically chaotic molecules, for example the full SEP spectrum of acetylene, will be studied in light of the time dependent wavepacket picture of electronic spectroscopy. The theory of scars in eigenstates will be extended to include nonlinear dynamics. The Raman spectra and dynamics of multi-chromophore molecules will also be studied.