Theoretical study of the CH bond dissociation energies of CH 4, C 2H 2, C 2H 4, and H 2C 2O
Abstract
The successive CH bond dissociation energies of CH 4, C 2H 2, C 2H 4, and H 2C 2O(ketene) are determined using large basis sets and a high level of correlation treatment. For CH 4, C 2H 2, and C 2H 4 the computed values are in excellent agreement with experiment.Using our results we recommend 107.9±2.0 and 96.7±2.0 kcal/mol for the CH bond dissociation energies ( D0) of H 2C 2O and HC 2O, respectively.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- February 1991
- DOI:
- 10.1016/0009-2614(91)90058-H
- Bibcode:
- 1991CPL...177..133B
- Keywords:
-
- Combustion Chambers;
- Combustion Chemistry;
- Computerized Simulation;
- Gas Dissociation;
- Hydrogen Bonds;
- Thermochemistry;
- Acetylene;
- Ethylene;
- Ketenes;
- Mathematical Models;
- Methane;
- Atomic and Molecular Physics