Geometry Optimization, Reaction Paths and Ab Initio Trajectories. Program Development and Applications

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This project to develop and apply quantum chemical methods is supported by the NSF Theoretical and Computational Chemistry Program. Improved methods, including a 4th-order method, will be developed for locating stationary points and for following reaction paths on ab initio potential energy surfaces using redundant internal coordinates, distance coordinates, and curvilinear displacements. Symmetry-breaking (both spatial symmetry and spin symmetry) are treated. Applications include: radical abstraction reactions using Marcus theory, rearrangement reactions involving cyclic transition states, and a study of intermediates in titanium nitride vapor deposition. The problem of locating stationary points, either local minima or transition states, is commonly encountered in theoretical investigations of the molecular structure and chemical reactivity of new materials. A major goal of this research project is to develop mathematical methods to improve the efficiency of such computations on modern computers. These methods will be applied to a number of chemical problems, and will also be made available to other scientists. In particular, they will be implemented in the widely used GAUSSIAN codes for molecular electronic structure computation.