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Issue 43, 2017
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Modelling the vibrationally mediated photo-dissociation of acetylene

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Abstract

A ten singlet state vibronic coupling Hamiltonian was constructed describing the seven internal coordinates of acetylene. A Σ+g symmetry-adapted polynomial expansion of the nuclear coordinates over diabatic elements was used to fit adiabatic energies obtained from ab initio calculations. The fitted vibronic Hamiltonian was subsequently used to model vibrationally mediated photo-dissociation (VMD) experiments. The model suggests that some control over dissociation channels might be achieved by choosing different ranges of pre-excitation and UV-excitation energies.

Graphical abstract: Modelling the vibrationally mediated photo-dissociation of acetylene

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Publication details

The article was received on 20 Aug 2017, accepted on 16 Oct 2017 and first published on 16 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05684B
Citation: Phys. Chem. Chem. Phys., 2017,19, 29483-29497

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    Modelling the vibrationally mediated photo-dissociation of acetylene

    C. Robertson and G. A. Worth, Phys. Chem. Chem. Phys., 2017, 19, 29483
    DOI: 10.1039/C7CP05684B

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