For the two exit arrangements of the F + HD reaction, the full scattering matrix is obtained by exact quantum dynamics on an accurate potential energy Surface. The S matrix is expressed in the stereodirected representation, for the first time, for all channels of a triatomic reaction. We analyze a collision energy where the dominant reaction mechanism is direct and a total angular momentum J = 0. It is found that the introduction of steric quantum numbers (correlated in the vector model to the angles measuring directions of approaching reactants and of separating products) provides a sharp description of stereodynamical features for both exit channels.

Quantum stereodynamics for the two product channels of the F+HD reaction from complete scattering matrix in the stereodirected representation

Skouteris, Dimitrios
;
2009

Abstract

For the two exit arrangements of the F + HD reaction, the full scattering matrix is obtained by exact quantum dynamics on an accurate potential energy Surface. The S matrix is expressed in the stereodirected representation, for the first time, for all channels of a triatomic reaction. We analyze a collision energy where the dominant reaction mechanism is direct and a total angular momentum J = 0. It is found that the introduction of steric quantum numbers (correlated in the vector model to the angles measuring directions of approaching reactants and of separating products) provides a sharp description of stereodynamical features for both exit channels.
2009
Settore CHIM/02 - Chimica Fisica
Discrete variable representations; potential-energy surfaces; f+h-2 reaction; hyperquantization algorithm; recoil angles; s-matrix
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/14673
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