NDLI: Cross sections and low temperature rate coefficients for the H + CH<sup>+</sup> reaction: a quasiclassical trajectory study

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Interfacial bridge-mediated electron transfer: mechanistic analysis based on electrochemical kinetics and theoretical modelling

Water at biomolecular binding interfaces

Cross sections and low temperature rate coefficients for the H + CH⁺ reaction: a quasiclassical trajectory study

Millimetre wave spectroscopy of PANHs: phenanthridine

Mid-infrared vibrational spectra of discrete acetone-ligated cerium hydroxide cations

Pyridyne radical cations produced by photodissociation of Mg^˙+(multifluoro-pyridine) complexes: A combined experimental and theoretical study

Sequential multiphoton absorption enhancement induced by zinc complexation in functionalized distyrylbenzene analogs

Heterogeneous conversion of calcite aerosol by nitric acid

Modeling of hydrocarbon sensors based on p-type semiconducting perovskites

Molecular dynamics simulation of an archaeal lipid bilayer with sodium chloride

Optical switching of coupled plasmons of Ag-nanoparticles by photoisomerisation of an azobenzene ligand

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Cross sections and low temperature rate coefficients for the H + CH⁺ reaction: a quasiclassical trajectory study

Content Provider	Royal Society of Chemistry (RSC)
Author	Bonnet, Laurent Larrégaray, Pascal Halvick, Philippe Stoecklin, Thierry
Copyright Year	2007
Abstract	The H + CH+ reaction is studied by quasiclassical trajectory (QCT) calculations, along with phase space theory (PST) and quantum rigid rotor calculations, employing a global single-valued potential energy surface recently derived by our group. We report QCT total cross sections for each of the three channels, for low collision energies and different reactant rotational quantum numbers. At the lowest collision energies, all cross sections exhibit a capture-like behaviour, as expected from a barrierless reaction. At higher energies, there are important dynamical effects coming from the opening of new channels in the inelastic and reactive exchange collisions. The inelastic cross sections turn out to largely increase, while the reactive abstraction cross sections are declining faster than predicted by the capture theory. A large value of the reactant rotational quantum number tends to suppress these dynamical effects. The QCT rate coefficients are reported for a temperature range from 1–700 K. Below 20 K, the abstraction and exchange QCT rate coefficients are almost constant, as predicted by the capture theory. Above this temperature, the abstraction rate coefficient declines, while the exchange and inelastic rate coefficients are increasing, due to the opening of new channels. A good agreement is observed between the experimental abstraction rate coefficient and the QCT and PST ones. The QCT inelastic results are also compared with those obtained from rigid rotor close coupling (CCRR) calculations in order to check the ability of this approach to provide a reliable estimate of the inelastic rate coefficients for a reactive system without a barrier. The laws of variation as a function of temperature are found to be very similar and the curves are parallel above 20 K. However, reaction is not allowed in the rigid rotor approximation, therefore the CCRR results are about twice as large as their QCT counterparts.
Starting Page	582
Ending Page	590
Page Count	9
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	9
Issue Number	5
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/b614787a
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Potential energy surface Reaction rate constant Rigid rotor Phase space Quantum tunnelling Quantum number
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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