Quasiclassical trajectory study of the dynamics of the H+N₂O reaction on a new potential energy surface
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]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Castillo_Quasiclassical_trajectory_2003.pdf||486.79 kB||Adobe PDF|
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