Please use this identifier to cite or link to this item:
Title: Influence of collision energy on the dynamics of the reaction O(1D) + CH4(X1A 1) → OH(X2Π) + CH3(X2 A2'')
Author: Sayós Ortega, Ramón
Hernando, Jordi
Puyuelo, Maria P.
Enríquez, Pedro A.
González Pérez, Miguel
Keywords: Química quàntica
Dissociació (Química)
Quantum chemistry
Issue Date: 7-Jan-2002
Publisher: Royal Society of Chemistry
Abstract: We studied the effects of collision energy (ET) on the dynamics of the title reaction using the quasiclassical trajectory method on an analytical triatomic potential energy surface we had derived for this system. We compared the dependence of the scalar and two-vector properties of the reaction on ET with experimental data and obtained a quite good agreement. The results can be explained in terms of the coexistence of two microscopic reaction mechanisms: insertion and abstraction. The former mechanism is the most important one, although the contribution of the latter increases with ET.
Note: Versió postprint del document publicat a:
It is part of: Physical Chemistry Chemical Physics, 2002, vol. 4, num. 2, p. 288-294
Related resource:
ISSN: 1463-9076
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

Files in This Item:
File Description SizeFormat 
192742.pdf832.91 kBAdobe PDFView/Open

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