On the fragmentation dynamics of NH3 → NH2 + H. II. Diatomics-in-molecules potential energy surfaces
✍ Scribed by Rudolf Polák; Ivana Paidarová; Philip J. Kuntz
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 271 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
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 a large size with respect to both the dimensions of the DIM polyatomic basis set and diatomic mixing matrices is amenable to adjustment to target properties. The only proviso in the step of adjusting the DIM surfaces by effective manipulation of diatomic interaction matrices is that the DIM diatomic bases need to be orthogonal.