Qu, Qianwei;
Yurchenko, Sergey;
Tennyson, Jonathan;
(2022)
A variational model for the hyperfine resolved spectrum of VO in its ground electronic state.
The Journal of Chemical Physics
, 157
(12)
, Article 124305. 10.1063/5.0105965.
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Abstract
A variational model for the infra-red spectrum of VO is presented which aims to accurately predict the hyperfine structure within the VO X 4Σ− electronic ground state. To give the correct electron spin splitting of the X 4Σ− state, electron spin dipolar interaction within the ground state and the spin-orbit coupling between X 4Σ− and two excited states, A 4Π and 1 2Σ+, are calculated ab initio alongside hyperfine interaction terms. Four hyperfine coupling terms are explicitly considered: Fermi-contact interaction, electron spin-nuclear spin dipolar interaction, nuclear spin-rotation interaction and nuclear electric quadrupole interaction. These terms are included as part of a full variational solution of the nuclear-motion Schrödinger equation performed using program Duo, which is used to generate both hyperfine-resolved energy levels and spectra. To improve the accuracy of the model, ab initio curves are subject to small shifts. The energy levels generated by this model show good agreement with the recently derived empirical term values. This and other comparisons validate both our model and the recently developed hyperfine modules in Duo.
| Type: | Article |
|---|---|
| Title: | A variational model for the hyperfine resolved spectrum of VO in its ground electronic state |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/5.0105965 |
| Publisher version: | https://doi.org/10.1063/5.0105965 |
| Language: | English |
| Additional information: | © 2022 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
| UCL classification: | 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 UCL > Provost and Vice Provost Offices > UCL BEAMS UCL |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10155258 |
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