Quantum Dynamics of Large Molecular Systems

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In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division, Frederick will develop two new approaches for the accurate evaluation of the quantum dynamics of large molecular systems. One involves the reduction of large systems to effective model systems of manageable size including only the critical degrees of freedom. The other develops new algorithms to permit treatment of the larger system directly. Application will be to the photo- chemistry of organic molecules containing extended pi-systems such as benzophenone, biphenyl, and cis-stilbene. %%% One of the outstanding challenges of modern theoretical chemistry is the modification of standard quantum chemical methods which are both accurate and feasible on modern computers to larger molecular systems where much interesting chemistry is to be explored. Frederick has a unique direction of approach and offers promise of making a substantial advance.