Chemistry Department Colloquium

"MOLECULAR DYNAMICS STUDIES OF FAST REACTIONS IN GAS-PHASE"

Presented by Hua-Gen Yu, Brookhaven National Laboratory - Chemistry Department

Monday, July 21, 2008, 11:00 am — Hamilton Seminar Room, Bldg. 555

Fast chemical reactions play an important role in many environments such as combustion, intermediate clouds and the atmosphere of Earth. They often involve molecular ions and radicals which are not easily investigated experimentally. In this talk we are going to discuss an efficient and accurate ab initio molecular dynamics. (AIMD) method to study both dynamics and kinetics properties of those chemical reactions. In addition, a spherical electron cloud hopping (SECH) model will be first presented for studying product branching ratios of dissociative recombination (DR).

Hosted by: James Muckerman

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