Computational Prediction of Kinetic Rate Constants

Abstract

Report developed under SBIR/STTR contract for Topic #AF05-T010. The purpose of these efforts was to develop seamless, easy to use, efficient code to calculate electronic wave functions and potential energy surfaces of molecules and predict kinetic rate constants for reactions a priori. Given that an already existing software package, called POLYRATE, contained most of the capabilities desired for this Phase I, early on it was proposed to achieve the required level of calculations by marking modifications to an interface for models to be input into POLYRATE.

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Document Details

Document Type
Technical Report
Publication Date
Nov 30, 2006
Accession Number
ADA459261

Entities

People

  • Denis M. Reidy
  • Dmitry A. Altshuler

Tags

Communities of Interest

  • Energy and Power Technologies
  • Human Systems

DTIC Thesaurus Topics

  • Algorithms
  • Chemical Kinetics
  • Chemical Reaction Properties
  • Chemical Reactions
  • Computational Chemistry
  • Computational Science
  • Density Functional Theory
  • Electronic Structure Theory
  • Energy
  • Energy Transfer
  • Graphical User Interface
  • Mathematical Analysis
  • Physical Chemistry
  • Potential Energy
  • Quantum Chemistry
  • Quantum Tunneling
  • Wave Functions

Readers

  • Computational Modeling and Simulation
  • Small Business Innovation Research Program (SBIR) EDI Research and Innovation.
  • Software Engineering

Technology Areas

  • Microelectronics