R. Polak et al., ON THE FRAGMENTATION DYNAMICS OF NH3-]NH2-IN-MOLECULES POTENTIAL-ENERGY SURFACES(H .2. DIATOMICS), International journal of quantum chemistry, 62(6), 1997, pp. 659-667
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.