Sousa-Silva, C;
Tennyson, J;
Yurchenko, SN;
(2016)
Communication: Tunnelling splitting in the phosphine molecule.
Journal of Chemical Physics
, 145
(9)
10.1063/1.4962259.
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Abstract
Splitting due to tunnelling via the potential energy barrier has played a significant role in the study of molecular spectra since the early days of spectroscopy. The observation of the ammonia doublet led to attempts to find a phosphine analogous, but these have so far failed due to its considerably higher barrier. Full dimensional, variational nuclear motion calculations are used to predict splittings as a function of excitation energy. Simulated spectra suggest that such splittings should be observable in the near infrared via overtones of the ν2 bending mode starting with 4ν2.
| Type: | Article |
|---|---|
| Title: | Communication: Tunnelling splitting in the phosphine molecule |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4962259 |
| Publisher version: | http://doi.org/10.1063/1.4962259 |
| Language: | English |
| Additional information: | Published by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Sousa-Silva, C; Tennyson, J; Yurchenko, SN; (2016) Communication: Tunnelling splitting in the phosphine molecule. Journal of Chemical Physics , 145 (9) 10.1063/1.4962259 and may be found at http://doi.org/10.1063/1.4962259 |
| Keywords: | Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, GROUND VIBRATIONAL-STATE, LINE LIST, PH3, SPECTRUM, AMMONIA |
| 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/1516077 |
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