Hollenstein, H., Hippler, M. orcid.org/0000-0002-3956-3922, Seyfang, G. et al. (1 more author) (2024) High-resolution FTIR spectroscopy and analysis of the Ka = 0 ← 1 subbands of the fundamentals ν3 and ν6 of the dimer (HF)2. Molecular Physics, 122 (15-16). e2341106. ISSN 0026-8976
Abstract
We report new far-infrared spectra of (HF)2 obtained by high resolution long-path Fourier Transform-Infrared (FTIR) spectroscopy. The origins of the two tunneling components of the Ka= 0 ← 1 subband of the in-plane symmetric bending fundamental ν3 were found to be at 450.4546 cm−1 (Γt: A+ ← B+) and at 451.4583 cm−1 (B+ ← A+), and of the Ka= 0 ← 1 subband of the out-of-plane bending fundamental ν6 at 382.0802 cm−1 (A+ ← A+) and at 383.2245 cm−1 (B+ ← B+). The Ka= 0 term values with respect to the ground state Γt = A+ term are 486.9442 cm−1 for the A+ and 486.8834 cm−1 for the B+ tunneling levels of ν3. They are 417.5053 cm−1 for the A− and 419.7140 cm−1 for the B− vibration-tunneling sublevels of ν6. The results are discussed in relation to full-dimensional quantum dynamics and predictions based on recent ab initio calculations and our empirically refined potential energy hypersurfaces. Graphical abstract.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2024 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted Manuscript in a repository by the author(s) or with their consent. |
Keywords: | FTIR spectroscopy; HF dimer; potential energy hypersurfaces; vibration-tunneling dynamics; hydrogen bonding |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 07 Aug 2024 09:37 |
Last Modified: | 20 Nov 2024 14:36 |
Status: | Published |
Publisher: | Informa UK Limited |
Refereed: | Yes |
Identification Number: | 10.1080/00268976.2024.2341106 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:215573 |