Accession Number:

ADA523347

Title:

Theoretical Studies of Gas Phase Elementary Reactions

Descriptive Note:

Final technical rept. 1 Jan 2007-30 Nov 2009

Corporate Author:

EMORY UNIV ATLANTA GA DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

2009-11-30

Pagination or Media Count:

9.0

Abstract:

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.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE