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.
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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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