The focus of my research is the application of quantum mechanical, molecular orbital methods to the determination of molecular structure, fundamental vibrations, and other molecular properties. Projects include the determination of transition state structures and frequencies for reactions thought to be important in atmospheric chemistry. The results of these calculations are then used, in conjunction with transition state theory, to determine rate constants for the reactions.
Other projects include:
1. The study of unusual bonding features in species such as ONF3, OCF3- and FNO2.
2. The encapsulation of (LiBH4)2 between graphene sheets and a comparative study of the reaction: (LiBH4)2 = (LiBH3)2 + H2 in the isolated and encapsulated environments.
3. The energetics and mechanism of the reaction:
HLi + (LiNH2)x = (LiNH2)x-1Li2NH + H2
and related reactions and a comparative study of these reactions in isolated, carbon-nanocapsule, and graphene encapsulated environments