Interpolated potential energy surface for abstraction and exchange reactions of NH 3 + H and deuterated analogues

Abstract

An ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface. Show more