Mant, BP;
Chubb, KL;
Yachmenev, A;
Tennyson, J;
Yurchenko, SN;
(2020)
The infrared spectrum of PF3 and analysis of rotational energy clustering effect.
Molecular Physics
, 118
(1)
, Article e1581951. 10.1080/00268976.2019.1581951.
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Abstract
The first variational calculations of the rotational-vibrational levels of PF 3 are performed and intensities for dipole transitions between them computed. This is accomplished using new state of the art potential energy and dipole moment surfaces. This allows the infrared spectrum of PF 3 to be simulated, providing a complete overview of the ro-vibrational spectrum up to J=100 in the wavenumber range 0–3100 cm −1 . The behaviour of PF 3 at high rotational excitations is also investigated. The formation of quasi-degenerate 6-fold rotational energy clusters at high rotational excitation are investigated up to J=270 and are found to occur around J=200. The clustering effect is analysed in terms of semi-classical rotational energy surfaces.
| Type: | Article |
|---|---|
| Title: | The infrared spectrum of PF3 and analysis of rotational energy clustering effect |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1080/00268976.2019.1581951 |
| Publisher version: | https://doi.org/10.1080/00268976.2019.1581951 |
| 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: | Molecular data, infrared spectra, rotational energy clustering, phosphorus trifluoride |
| 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 Chemistry 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/10070891 |
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