Semenov, M;
Yurchenko, SN;
Tennyson, J;
(2016)
Predicted Landé g-factors for open shell diatomic molecules.
Journal of Molecular Spectroscopy
, 330
pp. 57-62.
10.1016/j.jms.2016.11.004.
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Abstract
The program DUO (Yurchenko et al., 2016) provides direct solutions of the nuclear motion Schrödinger equation for the (coupled) potential energy curves of open shell diatomic molecules. Wavefunctions from DUO are used to compute Landé g-factors valid for weak magnetic fields; the results are compared with the idealized predictions of both Hund's case (a) and Hund's case (b) coupling schemes. Test calculations are performed for AlO, NO, CrH and C2. The computed gJ’s both provide a sensitive test of the underlying spectroscopic model used to represent the system and an indication of whether states of the molecule are well-represented by the either of the Hund's cases considered. The computation of Landé g-factors is implemented as a standard option in the latest release of DUO.
| Type: | Article |
|---|---|
| Title: | Predicted Landé g-factors for open shell diatomic molecules |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.jms.2016.11.004 |
| Publisher version: | http://dx.doi.org/10.1016/j.jms.2016.11.004 |
| Language: | English |
| Additional information: | © 2016. This manuscript version is published under a Creative Commons Attribution Non-commercial Non-derivative 4.0 International licence (CC BY-NC-ND 4.0). This licence allows you to share, copy, distribute and transmit the work for personal and non-commercial use providing author and publisher attribution is clearly stated. Further details about CC BY licences are available at http://creativecommons.org/licenses/by/4.0. Access may be initially restricted by the publisher. |
| Keywords: | Diatomics; Zeeman; Lande factors; Magnetic field; Hund’s cases; ExoMol |
| 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/1533052 |
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