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The Journal of Chemical Physics
Article . 1995 . Peer-reviewed
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The F+HD→DF(HF)+H(D) reaction revisited: Quasiclassical trajectory study on an ab initio potential energy surface and comparison with molecular beam experiments

Authors: Aoiz, F. Javier; Bañares, Luis; Herrero, Víctor J.; Sáez Rábanos, Vicente; Stark, K.; Werner, Hans-Joachim;

The F+HD→DF(HF)+H(D) reaction revisited: Quasiclassical trajectory study on an ab initio potential energy surface and comparison with molecular beam experiments

Abstract

The dynamics of the F+HD reaction has been studied by means of quasiclassical trajectory calculations on an ab initio potential energy surface (PES) at several collision energies. At the collision energy of 85.9 meV and for the DF+H isotopic channel of the reaction, there is a remarkable agreement between calculated and experimental results, in both the center of mass (c.m.) differential cross sections (DCS) and in the simulation of the laboratory (LAB) time of flight (TOF) and angular distributions (AD). The good agreement also extends to the lower collision energy of 58.6 meV for this channel of the reaction. In contrast, the simulation of the LAB angular distributions for the HF+D channel shows strong discrepancies between theory and experiment at both collision energies, which can be traced back to the absence of a forward peak in the calculated c.m. DCS for HF(v′=3). Simulations made from QCT calculations on other PES with important HF(v′=3) forward scattering contributions also fail to reproduce the overall AD. The theoretical findings and especially the roles of translational energy and initial rotational momentum on the dynamics of this reaction are discussed in terms of the topology of the PES through the analysis of individual trajectories.

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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