Time：2014.03.26 (Wednesday) 9:30a.m.
Location：
Lecturer：Prof. David C. Clary
University of Oxford, UK
Abstract：
This lecture will describe recent progress in using quantum mechanics to describe chemical reactions. Particular emphasis will be placed on how to link the modern methods of quantum dynamics and quantum chemistry to predict the details of dynamics and kinetics of reactions. Comparisons of many calculations with detailed experimental results will be made. Given the rapid progress in using computers to describe molecular systems, the talk will reflect on the future role of theory for predicting and understanding chemical reactions.
Introduction：
Prof. David Clary is one of the leading theoretical chemists in the world. He has developed quantum dynamical theories that have had a significant impact on several areas of experimental chemistry, ranging from reaction dynamics to the spectroscopy of clusters. He did the first quantum-dynamical calculations on the vibrational energy transfer and chemical reactions of polyatomic molecules and his predictions of strong vibrational mode-selective effects on chemical reactions ranging from OH + H2 to O + CH4 have been confirmed experimentally. In recent years at Oxford he has extended these approaches, by combining quantum scattering theory with ab initio computations, to produce a new, accurate and general approach for calculating rate constants and dynamics for reactions of larger polyatomic molecules.
Contacts：Group 1102 Lina Cheng（9702）