Ab initio studies of parts of the potential surface for the system C2H4 + HO2
β Scribed by Anne Skancke; P.N. Skancke
- Book ID
- 113257042
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 998 KB
- Volume
- 207
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The poteniiaI surface for the reaction H,CN+H\* -HCN+H + Hz has been studieu by ab initio SCF calculations, using gaussian-type basis functions. A saddle point on the surface has been found, and a reaction path is proposed to explain the observed reIease tii kinetic energy.
The NeH potentiaI energy surface has been examined by ab initio molncuiar orbital theory usin8 the 6-3 lG\*\* basis set with correlation enem ev&ated by MQIIer-Plesset perturbation theory to fourth order. The AE for N2H + N2 + H is -14.4 kcal mol-' and the barrier to dissociation is 10.5 kcal mol-r