Professor John Light of the University of Chicago is being supported by the Theoretical and Computational Chemistry Program. The project involves the development of both new and improved mathematical and computational methods for calculating and predicting quantum dynamical processes. The methods rely largely on the use of the discrete variable representation of the potential as well as the development of methods based on square integrable functions to molecular scattering. The applications include the prediction of the ro-vibrational spectra of floppy molecular dimers such as the water dimer, several investigations of resonances in reactive scattering and photodissociation as well as applications in the area of molecule surface scattering. The accurate determination of structure and dynamics of few atoms systems is of great importance to understanding and modeling a number of important processes such as absorption and emission of light, energy transfer and chemical reactions. This work continues the development and application of accurate methods in chemical physics to the study of such phenomena. Chemical reactions both in the gas phase and on surfaces are being successfully described by the use of increasingly sophisticated mathematical models. Several such models are being developed in this theoretical study, thus aiding our understanding and control of a number of processes such as combustion, catalysis, and the formation of molecules and materials.
