Please use this identifier to cite or link to this item:
Title: Ab initio, variational transition state theory and quasiclassical trajectory study on the lowest 2A' potential enegy surface involved in the N(2D) + O2(X3Σg-) → O(3P) + NO(X2Π) atmospheric reaction
Author: González Pérez, Miguel
Miquel, Irene
Sayós Ortega, Ramón
Keywords: Atmosfera superior
Dinàmica molecular
Upper atmosphere
Molecular dynamics
Issue Date: 30-Aug-2001
Publisher: American Institute of Physics
Abstract: A CASSCF and CASPT2 ab initio study has been carried out for the lowest 2A′ potential energy surface (2 2A′ PES) that correlates reactants and products of the N(2D)+O2→O(3P)+NO reaction. All the stationary points have been characterized and along with a grid of more than 600 ab initio points have been fitted to an analytical function. Afterwards, this analytical PES has been employed to study the kinetics [variational transition state theory (VTST) and quasiclassical trajectory (QCT) methods] and dynamics (QCT method) of the reaction. Concerning the rate constants, a good agreement with the experimental values corresponding to the global deactivation of N(2D) has been obtained. This suggests that this reaction is responsible of most of the reactivity of the N(2D)+O2 system. NO vibrational distributions have also been calculated. Although there is not a good agreement between the theoretical and experimental values, preliminary results show that they can become quite close by taking into account the contribution of the 1 2A″ PES.
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2001, vol. 115, num. 6, p. 2530-2539
Related resource:
ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

Files in This Item:
File Description SizeFormat 
188614.pdf686.08 kBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.