Published May 15, 1982
| Version v1
Journal article
Ab initio determination of the rate constant for H2+C2H→H+C2H2
Creators
- 1. Theoretical Chemistry Group, Argonne National Laboratory, Argonne, Illinois 60439
Description
The first ab initio determination of the rate constants for the reaction of ethynyl radical C2H with molecular hydrogen is presented. The potential energy surface was determined in the seagent and Saddle point regions using configuration interaction methods and the rate constant was evaluated using transition state theory
Additional details
Publishing Information
- Journal Title
- J. Chem. Phys.
- Journal Volume
- 76
- Journal Issue
- 10
- Series
- J. Chem. Phys.
- Journal Page Range
- 5172-5173
- ISSN
- 0021-9606
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 13695040
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ACETYLENE; CHEMICAL REACTION KINETICS; CONFIGURATION INTERACTION; HYDROGEN; POTENTIAL ENERGY; PYROLYSIS
- Descriptors DEC
- ALKYNES; CHEMICAL REACTIONS; DECOMPOSITION; ELEMENTS; ENERGY; HYDROCARBONS; KINETICS; NONMETALS; ORGANIC COMPOUNDS; REACTION KINETICS