Kumar, A;
Agrawal, S;
Rao, TR;
Sarkar, R;
(2019)
Rationalization of photo-detachment spectra of the indenyl anion (C9H7-) from the perspective of vibronic coupling theory.
Phys Chem Chem Phys
, 21
(40)
pp. 22359-22376.
10.1039/c9cp04594e.
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Abstract
The nuclear dynamics of the low-lying first four electronic states of the prototypical indenyl radical is investigated based on first principles calculations to rationalize the experimental vibronic structure of the radical. The study is performed following both time-dependent and time-independent quantumchemistry approaches using a model diabatic Hamiltonian. The construction of model Hamiltonians is based on the fits of the adiabatic energies calculated from the electronic structure method. The analyses of the static and dynamics results of the present study corroborate the experimental findings regarding the shape of the spectrum, vibrational progressions and the lifetime of the excited state. Finally, the present theoretical investigations suggest that the electronic non-adiabatic effect is extremely important for a detailed study of the vibronic structure and the electronic relaxation mechanism of the low-lying electronic states of the indenyl radical.
| Type: | Article |
|---|---|
| Title: | Rationalization of photo-detachment spectra of the indenyl anion (C9H7-) from the perspective of vibronic coupling theory |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c9cp04594e |
| Publisher version: | https://doi.org/10.1039/c9cp04594e |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. https://creativecommons.org/licenses/by/3.0/ |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10084377 |
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