Vibrational predissociation of NeBr2 (X, v = 1) using an ab initio potential energy surface

Abstract

Quantum mechanical calculations on the vibrational predissociation dynamics of NeBr2 are performed using an ab initio (coupled cluster using single and double excitations with a noniterative perturbation treatment of triple excitations) potential energy surface. Energy positions, lifetimes, and final rotational state distributions are determined for vibrational predissociation from the two lowest linear (n = 0) and T-shaped (n = 1) van der Waals levels of NeBr2 (X, v = 1). Comparison with the experimental assumption as regards the energy transfer to rotation provides information about the type of isomer involved in the experimental vibrational predissociation process, suggesting that it was the linear one.