Computational Prediction of Kinetic Rate Constants

Abstract

The objective of this STTR has been to develop tools to make the evaluation of rate constants for gas phase reactions routine for many modest sized molecules. such quantities are critical input to atmospheric and combustion models. they also provide critical information to designing procedures to destroy stock piles of nerve agents, and other waste products. However, it is often very difficult to experimentally measure such rate constants, making 'predictive' quantum chemistry often the best route to their determination. Unlike experiment, rate constants can also be computed under severe conditions including very high temperatures. The theoretical determination requires two steps: the application of electronic structure methods to determine geometries like that of transition states and their associated energetics, such as activation barriers.

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Document Details

Document Type
Technical Report
Publication Date
Feb 01, 2009
Accession Number
ADA500115

Entities

People

  • Mark Ponton
  • Rodney J. Bartlett

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Air Force
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemistry
  • Combustion
  • Computational Chemistry
  • Computational Chemistry Methods
  • Computational Science
  • Density Functional Theory
  • Electronic Structure Methods
  • Electronic Structure Theory
  • Geometry
  • High Temperature
  • Molecules
  • Quantum Chemistry
  • Standards

Readers

  • Combustion science or combustion engineering.
  • Computational Modeling and Simulation
  • Environmental Engineering.

Technology Areas

  • Microelectronics
  • Quantum Computing