The H+O2 Yields OH+O Reaction, A Comparison of Potential Surfaces.
Abstract
A new two Sato parameters LEPS surface has been developed for the HO2 system. The force constants and equilibrium geometry are in better accord with experiment than the corresponding properties of the previous single Sato parameter surfaces (Surfaces and I and I). Trajectory calculations have been run using the new surface for the h+o2 reaction O2 in initial vibrational states v=0,3,4 and 6. Results still indicate vibrational enhancement of the reaction rate but the magnitude of the enhancement is much less than for the previous surfaces. Specific rate constants are calculated and the overall thermal rate constant is estimated at 1600 and 2500 K. In addition a difficulty with the single parameter Surface I has been corrected yielding Surface I. Specific rates and an overall rate are estimated using those surfaces as well. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 01, 1979
- Accession Number
- ADA069156
Entities
People
- Arthur Gauss Jr.
Organizations
- Ballistic Research Laboratory