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Issue 8, 2000
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Global analytical representations of the three lowest potential energy surfaces of C2H, and rate constant calculations for the C(3P)+CH(2Π) reaction

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Abstract

Potential energy surfaces for the first three electronic states of the reaction C(3P)+CH(X 2Π)→C2+H have been constructed from a new set of high level ab initio data which are of the multireference configuration interaction variety and were carried out using a polarised triple-zeta basis set. These are the X 2Σ+ and the A 2Π states, and lead to the formation of C2(X 1Σg+) and C2(a 3Πu) considering an adiabatic dissociation process. Each adiabatic potential is expressed within the double many-body expansion (DMBE) scheme which is based, in this case, on the extended Hartree–Fock approximate correlation energy model (EHFACE). Moreover, a quasiclassical trajectory study of the title reaction has been performed for each of the three potential energy surfaces, yielding the corresponding rate constants.

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Article information


Submitted
01 Nov 1999
Accepted
15 Feb 2000
First published
05 Jan 2000

Phys. Chem. Chem. Phys., 2000,2, 1693-1700
Article type
Paper

Global analytical representations of the three lowest potential energy surfaces of C2H, and rate constant calculations for the C(3P)+CH(2Π) reaction

M. Boggio-Pasqua, A. I. Voronin, Ph. Halvick and J.-C. Rayez, Phys. Chem. Chem. Phys., 2000, 2, 1693
DOI: 10.1039/A908692G

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