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The infrared spectrum of PF3 and analysis of rotational energy clustering effect
Ist Teil von
Molecular physics, 2020-01, Vol.118 (1)
Ort / Verlag
Abingdon: Taylor & Francis
Erscheinungsjahr
2020
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
The first variational calculations of the rotational-vibrational levels of PF
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
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
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.