COMPUTED ACTIVATION ENERGIES AND RATE CONSTANTS FOR FORWARD AND REVERSE TRANSFERS OF HYDROGEN ATOMS.

Abstract

Activation energies were computed for 324 gas phase hydrogen-atom transfers between atoms of atomic numbers 1 through 19 (excluding the inert gases) as well as Br and I. Eighteen exchange reactions and 153 reverse reactions were included. A modification of the Johnston-Parr method that considers the temperature region in which the activated complex can be expected to obey small-vibration theory was used to calculate rate constants and rate-equation parameters from 298 to 2500 K. Comparison of computed E sub O and k with experiment shows satisfactory agreement over this temperature range, except for the H2 + O = H + OH transfer. The sub O and k values for forward and reverse reactions agree very well with theory. Contributions of the activated-complex vibrations and tunneling are discussed briefly. (Author)

Document Details

Document Type
Technical Report
Publication Date
May 01, 1967
Accession Number
AD0815836

Entities

People

  • Leroy Schieler
  • Stanley W. Mayer

Organizations

  • The Aerospace Corporation

Tags

DTIC Thesaurus Topics

  • Agreements
  • Atoms
  • Chemical Reaction Properties
  • Chemical Reactions
  • Energy
  • Equations
  • Exchange Reactions
  • Heat Of Activation
  • Hydrogen
  • Mathematics
  • Quantum Tunneling
  • Tunneling
  • Vibration

Readers

  • Combustion science or combustion engineering.
  • Molecular Photonics/Laser Physics