The mechanism of electronic quenching of the A 2A state of CH by ground-state H, is qualitatively investigated by calculating the appropriate potential energy surfaces. It is shown that the appearance of an early potential barrier of 0.15 eV and of a late barrier of 0.6 eV on the potential energy su
On the reaction Si+(2P) + H2(X1Σ+g) → SiH+ + H. I. Ab initio potential energy surfaces
✍ Scribed by Miguel González; Ramón Sayós; Fernando Mota; Antonio Aguilar
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 794 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The direct ab initio generation of potential energy surfaces for an elementary chemical reaction is discussed from the viewpoint of its use in dynamical calculations within the hypenpherical coordinate framework. An example is given of the reaction 0( 'P ) + H2 +OH + H, for which kinetic paths (vall
## Abstract In the present paper, kinetic isotope effects of the title reaction are studied with canonical variational transition state theory on the modified Wang Bowman (MWB) potential energy surface (PES) (__Chem Phys Lett__ 2005, 409, 249) and the ab initio calculations at the quadratic configu
A quaslclasslcal trajectory study has been performed on the reaction C (P) + H2(X Eg) ~ CH + H near the threshold energy, using a modified LEPS surface proposed by the authors. The results obtained show good agreement with the limited experimental information available.