Chemical dynamics in the gas phase: quantum mechanics of chemical reactions

摘要

This research program focuses on both the development and application of accurate211u001equantum mechanical methods to describe gas phase chemical reactions and highly 211u001eexcited molecules. Emphasis is often placed on time-dependent or integrative 211u001eapproaches that, in addition to computational simplifications, yield useful 211u001emechanistic insights. Applications to systems of current experimental and 211u001etheoretical interest are emphasized. The results of these calculations also allow 211u001eone to gauge the quality of the underlying potential energy surfaces and the 211u001ereliability of more approximate theoretical approaches such as classical 211u001etrajectories and transition state theories.