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Modelling the vibrationally mediated photo-dissociation of acetylene

Robertson, C; Worth, GA; (2017) Modelling the vibrationally mediated photo-dissociation of acetylene. Physical Chemistry Chemical Physics , 19 (43) pp. 29483-29497. 10.1039/c7cp05684b. Green open access

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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.

Type: Article
Title: Modelling the vibrationally mediated photo-dissociation of acetylene
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c7cp05684b
Publisher version: http://dx.doi.org/10.1039/c7cp05684b
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: Atomic, Molecular & Chemical, Chemistry, Physics, PSEUDO JAHN-TELLER, AB-INITIO MO, DOUBLE-RESONANCE, STATE, C2H2, ENERGY, PREDISSOCIATION, MOLECULES, DYNAMICS, PHOTOCHEMISTRY
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10036006
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