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

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

doi:10.1063/1.1558475

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

J. F. Castillo^*, M. A. Collins, F. J. Aoiz, L. Bañares

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

Abstract

A QCT study of the title reaction at collision energies in the range E_t=0.6-1.48 eV, based on a new ab initio PES is presented. The PES is developed using the iterative interpolation methods devised by Collins and co-workers and recently implemented in the GROW package. These methods had proved to be very successful in constructing highly accurate PESs for the H+H₂O→OH+H₂ reaction.

Original language	English
Pages (from-to)	7303-7312
Number of pages	10
Journal	Journal of Chemical Physics
Volume	118
Issue number	16
DOIs	https://doi.org/10.1063/1.1558475
Publication status	Published - 22 Apr 2003

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

abstract = "A QCT study of the title reaction at collision energies in the range Et=0.6-1.48 eV, based on a new ab initio PES is presented. The PES is developed using the iterative interpolation methods devised by Collins and co-workers and recently implemented in the GROW package. These methods had proved to be very successful in constructing highly accurate PESs for the H+H2O→OH+H2 reaction.",

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AU - Castillo, J. F.

AU - Collins, M. A.

AU - Aoiz, F. J.

AU - Bañares, L.

PY - 2003/4/22

Y1 - 2003/4/22

N2 - A QCT study of the title reaction at collision energies in the range Et=0.6-1.48 eV, based on a new ab initio PES is presented. The PES is developed using the iterative interpolation methods devised by Collins and co-workers and recently implemented in the GROW package. These methods had proved to be very successful in constructing highly accurate PESs for the H+H2O→OH+H2 reaction.

AB - A QCT study of the title reaction at collision energies in the range Et=0.6-1.48 eV, based on a new ab initio PES is presented. The PES is developed using the iterative interpolation methods devised by Collins and co-workers and recently implemented in the GROW package. These methods had proved to be very successful in constructing highly accurate PESs for the H+H2O→OH+H2 reaction.

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DO - 10.1063/1.1558475

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EP - 7312

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 16

ER -

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

Abstract

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