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

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 il lustrate that even a DIM model of a large size with respect to both th e dimensions of the DIM polyatomic basis set and diatomic mixing matri ces is amenable to adjustment to target properties. The only proviso i n the step of adjusting the DIM surfaces by effective manipulation of diatomic interaction matrices is that the DIM diatomic bases need to b e orthogonal. (C) 1997 John Wiley & Sons, Inc.