Scattering Theory and Calculations for Chemical Reactions and Molecular Energy Transfer

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Professor Truhlar is supported by a grant from The Theoretical and Computational Chemistry Program to develop theories associated with molecular scattering, gas phase molecular reactions, and molecular energy transfer. This fundamental research provides the foundations for a physical interpretation of chemical reactions at the molecular level. Professor Truhlar's research is focussed in four main areas: 1) calculation of cross sections and rate coefficients for reaction, energy transfer, electron scattering and decay of metastable states; 2) testing of new methods for calculating properties of collision processes; 3) use of existing theories to perform systematic studies of representative collision processes; and 4) use of semi-empirical and ab initio theories to devise potential energy surfaces for dynamic calculations.