R. Polak et al., ON THE FRAGMENTATION DYNAMICS OF NH3-]NH2-ENERGY SURFACES(H .1. MRD CI POTENTIAL), International journal of quantum chemistry, 57(3), 1996, pp. 429-440
To provide a potential energy surface (PES) for a three-dimensional vi
brational model of the dissociation dynamics of ammonia in the (A) ove
r tilde state, accurate MRD-CI computations were carried out for a wid
e range of displacements in the out-of-plane and in-plane bending coor
dinates along the H-NH2 dissociation coordinate. Some characteristic f
eatures of the (A) over tilde-state PES, such as the height and positi
on of the barrier to dissociation and the dependence of the PES On the
out-of-plane angle, differ noticeably from earlier work on this syste
m. The values for the height of the barrier computed from the MRD-CI e
xtrapolation, full CI, and secular equation estimates are 0.38, 0.34,
and 0.32 eV, respectively. (C) 1996 John Wiley & Sons.