Theoretical Studies of Gas Phase Elementary Reactions
Final technical rept. 1 Jan 2007-30 Nov 2009
EMORY UNIV ATLANTA GA DEPT OF CHEMISTRY
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The results of theoretical studies of gas phase elementary reactions are reported in the following topics. A. Development and Application of Liouville-von Neumann Dynamics Method for Efficient Direct Dynamics Calculations B. Development of Global Reaction Route Mapping GRRM Method for Potential Energy Surface Exploration C. R-Matrix Electron Scattering Calculations for Diatomic Molecules D. Structure and Photochemistry of N3Cl and N3 E. Potential Energy Surfaces and Dynamics of Photodissociation of H2CO F. The Mechanism of Ion-Molecule Reaction POCl3 - O2 G. Reactions of VX Agent.
- Atomic and Molecular Physics and Spectroscopy