Theoretical Studies of Gas Phase Elementary Reactions
Abstract
Understanding the mechanism, kinetics and dynamics of elementary gas phase reactions is one of the major goals of chemistry. Such understanding is also essential to predicting and understanding plasma dynamics and optical radiation associated with the spacecraft-atmosphere interactions. The objective of the present research was to provide, based on mainly the ab initio molecular orbital and some dynamics calculations, theoretical information concerning the potential energy surfaces that dictate the kinetics and dynamics of gas phase elementary reactions. The reactions studied include ion-molecule reactions, photochemical reactions and neutral elementary reactions. Many of the systems for which theoretical calculations were performed in the present research are relevant to atmospheric chemistry and chemical lasers. Many systems were chosen based on the experimental studies and in collaboration with scientists at Air Force Research Laboratory, in order to provide them with some new insight that is not easily available without theoretical studies.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 01, 1998
- Accession Number
- ADA354858
Entities
People
- Keiji Morokuma
Organizations
- Emory University