Theoretical Studies of Gas Phase Elementary and Carbon Nanostructure Growth Reactions
Abstract
The results of theoretical studies of gas phase elementary reactions and carbon nanostructure growth reactions are reported for Development and Application of Liouville-von Neumann Dynamics Method, Collaboration with the AFRL, Development of Global Reaction Route Mapping (GRRM) Strategy for Automatic Search of Potential Energy Surfaces and its Application to Photochemical Reactions, and QM/MD Simulations of Carbon Nanostructure Growth Reactions. The most important accomplishments are development of the GRRM strategy for automatic search of chemical reaction pathways and its applications. GRRM consists of two search methods. ADDF (anharmonic downward distortion following) and AFIR (artificial force induced reaction) methods, and allows automatic and unbiased determination of the critical structures, such as minima and transition states as well as minima of seam of crossing and conical intersection between two surfaces. The strategy has been applied to photodissociation reactions of ketene, methylamine, formic acid, methyl ethyl ketone, acetone and NO3. For instance, for NO3, a totally unknown photodissociation mechanism through 100% roaming on an excited state has been predicted and later confirmed experimentally.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 19, 2013
- Accession Number
- ADA590622
Entities
People
- Keiji Morokuma
Organizations
- Emory University