The earlier developed diatomics-in-molecules DIM model structure for ammonia is used to design a model potential energy surface describing the hydrogen ãbstraction from H᎐NH in the A state. The adequate model representation of the 2 dissociation process serves to illustrate that even a DIM model of
Dressed potential energy surface of the hydrogen molecule in high-frequency Floquet theory
✍ Scribed by C. Pérez Del Valle; R. Lefebvre; O. Atabek
- Publisher
- John Wiley and Sons
- Year
- 1998
- Tongue
- English
- Weight
- 199 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
The potential energy surface resulting from the application of the high-frequency Floquet theory to the hydrogen molecule coupled to a linearly polarized field is determined. The method uses a standard quantum chemistry program. It is found that the anisotropy of the surface is more pronounced than in the case of the hydrogen molecular cation. This is indicative of a strong propensity for an alignment of the internuclear axis in the direction of the applied field.
📜 SIMILAR VOLUMES
The potential energy surface for the reaction involving NH plus NO 2 was explored with a quadratic complete basis set ab initio approach and three hybrid density functional theory methods, the target being to accurately estimate activation barriers and the relative stability of the nitrogen᎐oxygen i