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

Castillo, J. F.; Collins, M. A.; Aoiz, F. J.; Bañares, L.


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...[Show more]

CollectionsANU Research Publications
Date published: 2003-04-22
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1558475


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