The H + N 2O → OH + N 2 reaction dynamics on an interpolated QCISD potential energy surface. A quasiclassical trajectory study

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

doi:10.1021/jp048366b

The H + N ₂O → OH + N ₂ reaction dynamics on an interpolated QCISD potential energy surface. A quasiclassical trajectory study

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

^*Corresponding author for this work

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

18 Citations (Scopus)

Abstract

The dynamics of the H + N ₂O ← OH + N ₂ reaction on an interpolated quadratic configuration interaction with single and double excitations (QCISD) potential energy surface (PES) was discussed. It was observed that there was a strong pair-correlation between the OH and N ₂ products. It was found that the trajectories associated with the direct mechanism had shorter collision time. Analysis shows that due to the direct mechanism a substantial fraction of the total energy goes into rotational excitation of the N ₂ coproduct.

Original language	English
Pages (from-to)	6611-6623
Number of pages	13
Journal	Journal of Physical Chemistry A
Volume	108
Issue number	32
DOIs	https://doi.org/10.1021/jp048366b
Publication status	Published - 12 Aug 2004

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abstract = "The dynamics of the H + N 2O ← OH + N 2 reaction on an interpolated quadratic configuration interaction with single and double excitations (QCISD) potential energy surface (PES) was discussed. It was observed that there was a strong pair-correlation between the OH and N 2 products. It was found that the trajectories associated with the direct mechanism had shorter collision time. Analysis shows that due to the direct mechanism a substantial fraction of the total energy goes into rotational excitation of the N 2 coproduct.",

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AU - Castillo, J. F.

AU - Aoiz, F. J.

AU - Bañares, L.

AU - Collins, M. A.

PY - 2004/8/12

Y1 - 2004/8/12

N2 - The dynamics of the H + N 2O ← OH + N 2 reaction on an interpolated quadratic configuration interaction with single and double excitations (QCISD) potential energy surface (PES) was discussed. It was observed that there was a strong pair-correlation between the OH and N 2 products. It was found that the trajectories associated with the direct mechanism had shorter collision time. Analysis shows that due to the direct mechanism a substantial fraction of the total energy goes into rotational excitation of the N 2 coproduct.

AB - The dynamics of the H + N 2O ← OH + N 2 reaction on an interpolated quadratic configuration interaction with single and double excitations (QCISD) potential energy surface (PES) was discussed. It was observed that there was a strong pair-correlation between the OH and N 2 products. It was found that the trajectories associated with the direct mechanism had shorter collision time. Analysis shows that due to the direct mechanism a substantial fraction of the total energy goes into rotational excitation of the N 2 coproduct.

UR - https://www.scopus.com/pages/publications/4344620778

U2 - 10.1021/jp048366b

DO - 10.1021/jp048366b

M3 - Article

SN - 1089-5639

VL - 108

SP - 6611

EP - 6623

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 32

ER -

The H + N ₂O → OH + N ₂ reaction dynamics on an interpolated QCISD potential energy surface. A quasiclassical trajectory study

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