Journal Article

PUBDB-2019-01258

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png The infrared spectrum of PF$_3$ and analysis of rotational energy clustering effect

Mant, B. P. (Corresponding author) ; Chubb, K. L. ; Yachmenev, A.CFEL*DESY* ; Tennyson, J. ; Yurchenko, S. N.

2019
Taylor & Francis London

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Please use a persistent id in citations: doi:10.1080/00268976.2019.1581951  doi:10.3204/PUBDB-2019-01258

Abstract: In this paper we carry out the first variational calculation of the rotational-vibrational levels of PF$_3$ and computeintensities for dipole transitions between them. This is accomplished using new state of the art potential energy and dipolemoment surfaces (PES and DMS respectively). This allows the infrared spectrum of PF$_3$ to be simulated, providing a completeoverview of the spectrum. We also investigate theoretically the behaviour of PF$_3$ at high rotational excitations. The formation of quasi-degenerate 6-fold rotational energy clusters at high rotational excitation are investigated, up to $J$=270, which are found to occur around $J$=200. The wavefunctions are analysed in terms of semi-classical rotational energy surfaces.

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Contributing Institute(s):

1. CFEL-Coherent X-Ray Imaging (FS-CFEL-1)
2. CFEL-CMI (FS-CFEL-CMI)

Research Program(s):

1. 6211 - Extreme States of Matter: From Cold Ions to Hot Plasmas (POF3-621) (POF3-621)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2019

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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