Castillo, J. F.Collins, M. A.Aoiz, F. J.Bañares, L.2015-10-122015-10-120021-9606http://hdl.handle.net/1885/15881A 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.The Spanish part of this work has been financed by DGES of Spain (Project No. PB98-0762-C02-01) and by the European Commission within the RT Network Reaction Dynamics (Contract No. HPRN-CT-1999-00007).http://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 12/10/15). Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.1558475Keywords: Addition reactions; Calculations; Computer simulation; Electron energy levels; Hydrogen; Interpolation; Iterative methods; Kinetic energy; Nitrogen oxides; Potential energy; Probability density function; Surfaces; Ab initio calculations; Density functiona2003-04-2210.1063/1.15584752015-12-12