Owens, A;
Zak, EJ;
Chubb, KL;
Yurchenko, SN;
Tennyson, J;
Yachmenev, A;
(2017)
Simulating electric field interactions with polar molecules using spectroscopic databases.
Scientific Reports
, 7
, Article 45068. 10.1038/srep45068.
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Abstract
Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line list of the molecule in question. The Hamiltonian we propose is general and suitable for any polar molecule in the presence of an electric field. By exploiting precomputed data, the often prohibitively expensive computations associated with high accuracy simulations of molecule-field interactions are avoided. Applications to strong terahertz field-induced ro-vibrational dynamics of PH3 and NH3, and spontaneous emission data for optoelectrical Sisyphus cooling of H2CO and CH3Cl are discussed.
| Type: | Article |
|---|---|
| Title: | Simulating electric field interactions with polar molecules using spectroscopic databases |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1038/srep45068 |
| Publisher version: | http://doi.org/10.1038/srep45068 |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| Keywords: | Science & Technology, Multidisciplinary Sciences, Science & Technology - Other Topics, Dependent Hartree Method, Computed Line List, Propagating Wavepackets, Polyatomic-molecules, Phosphine, Software, Dynamics, Ammonia, Pulses |
| 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-pp.ucl.ac.uk/id/eprint/1549564 |
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