UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

The infrared spectrum of PF3 and analysis of rotational energy clustering effect

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. Green open access

[thumbnail of PF3_spectrum_ver5_BPM_310119.pdf]
Preview
Text
PF3_spectrum_ver5_BPM_310119.pdf - Accepted Version

Download (2MB) | Preview

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
Downloads since deposit
183Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item