Accession Number:

AD0815836

Title:

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

Descriptive Note:

Rept. for Sep 66-Mar 67,

Corporate Author:

AEROSPACE CORP EL SEGUNDO CA LABS DIV

Personal Author(s):

Report Date:

1967-05-01

Pagination or Media Count:

15.0

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

Subject Categories:

  • Thermodynamics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE