Abstract
Ab initio calculations of the interaction energy between H 2 and NH 3 are carried out using self-consistent field (SCF) and many-body perturbation theory (MBPT). The surface is represented by a mixture of analytical and spline fits. It is used to calculate 110 rate constants for the rotational excitation of ortho- and para-NH 3 in the temperature range 50–300 K.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have