Quasiclassical trajectory study of the dynamics of the H+N₂O reaction on a new potential energy surface

Abstract

A new ab initiopotential energy surface (PES) for the H+N₂O→OH+N₂reaction has been constructed using the GROW package of Collins and co-workers. The ab initio calculations have been done using the Becke three-parameter nonlocal exchange functional with the nonlocal correlation of Lee, Yang, and Parr density functional theory. A detailed quasiclassical trajectory study of integral and differential cross sections, product rovibrational populations, and internal energy distributions on the new PES is presented. The theoretical integral cross sections as a function of collision energy are in qualitative agreement with the experimental measurements. A good correspondence is found between the calculated OH(v′=0,1) rovibrational populations and the recent measurements of Brouard and co-workers at 1.48 eV collision energy. In particular, the calculated kinetic energy release distributions for state resolved OH(v′,N′) products predict a substantial fraction of total energy going into rotational excitation of the N₂ co-product, in good agreement with the experimental findings. Show more