Theoretical Studies of Gas Phase Elementary Reactions

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.

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Document Details

Document Type
Technical Report
Publication Date
Nov 30, 2009
Accession Number
ADA523347

Entities

People

  • Keiji Morokuma

Organizations

  • Emory University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Reactions
  • Chemistry
  • Diatomic Molecules
  • Dissociation
  • Dynamics
  • Electron Scattering
  • Electrons
  • Energy
  • Ionization
  • Molecular Dynamics
  • Molecules
  • Photochemical Reactions
  • Photochemistry
  • Photodissociation
  • Potential Energy
  • Spin-Orbit Interaction
  • Vx Agent

Fields of Study

  • Chemistry
  • Physics

Readers

  • Combustion science or combustion engineering.
  • Graph Algorithms and Convex Optimization.
  • Molecular Photonics/Laser Physics

Technology Areas

  • Microelectronics