ON THE FRAGMENTATION DYNAMICS OF NH3-]NH2+H .2. DIATOMICS-IN-MOLECULES POTENTIAL ENERGY SURFACES

摘要

The earlier developed diatomics-in-molecules (DIM) model structure for ammonia is used to design a model potential energy surface describing the hydrogen abstraction from H-NH2 in the (A) over tilde state. The adequate model representation of the 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. (C) 1997 John Wiley & Sons, Inc. [References: 22]