Alexander, O;
Barillot, T;
Cooper, B;
Driver, T;
Garratt, D;
Li, S;
Marinelli, A;
... Marangos, JP; + view all
(2021)
Inner Valence Hole Migration in Isopropanol.
In:
2021 Conference on Lasers and Electro-Optics Europe & European Quantum Electronics Conference (CLEO/Europe-EQEC).
IEEE: Munich, Germany.
Preview |
Text
CLEO_2021_submission(2).pdf - Accepted Version Download (99kB) | Preview |
Abstract
Even within the sudden approximation, the removal of one neutral Hartree-Fock orbital does not leave the molecule in a pure one-hole state of the cation; coupling to virtual orbitals leads to a breakdown in the molecular orbital picture. This can be understood as interaction with two-hole one-particle states (singly excited cations) and becomes significant when those states are energetically similar to the one-hole states. This splitting of states is most relevant for inner valence holes which lie above the double ionisation potential. As such, impulsive creation of an inner valence hole (IVH) wavepacket results in a time dependent charge density which is purely electronic in nature (charge migration) [1] , [2] , though it depends on the nuclear geometry at the time of excitation, and subsequent nuclear motion will result in decoherence [3].
| Type: | Proceedings paper |
|---|---|
| Title: | Inner Valence Hole Migration in Isopropanol |
| ISBN-13: | 9781665418768 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1109/CLEO/Europe-EQEC52157.2021.9542202 |
| Publisher version: | http://dx.doi.org/10.1109/CLEO/Europe-EQEC52157.20... |
| 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: | Geometry, Couplings, Electric potential, Electric breakdown, Ionization, Europe, Orbits |
| 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 UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10138710 |
Loading...
Loading...Loading...| 1. |  United States | 11 |
| 2. |  China | 4 |
| 3. |  United Kingdom | 1 |
| 4. |  India | 1 |
| 5. |  Switzerland | 1 |
| 6. |  Iraq | 1 |
| 7. |  Czech Republic | 1 |
Archive Staff Only
 |
View Item |
