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  The rotation–vibration spectrum of methyl fluoride from first principles

Owens, A., Yachmenev, A., Küpper, J., Yurchenko, S. N., & Thiel, W. (2019). The rotation–vibration spectrum of methyl fluoride from first principles. Physical Chemistry Chemical Physics, 21(7), 3496-3505. doi:10.1039/C8CP01721B.

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 Creators:
Owens, Alec1, 2, Author
Yachmenev, Andrey1, 2, Author
Küpper, Jochen1, 2, 3, Author
Yurchenko, Sergei N.4, Author
Thiel, Walter5, Author              
Affiliations:
1Center for Free-Electron Laser Science (CFEL), Deutsches Elektronen-Synchrotron DESY, Notkestrasse 85, 22607 Hamburg, Germany , ou_persistent22              
2The Hamburg Center for Ultrafast Imaging, Universität Hamburg , Luruper Chaussee 149, 22761 Hamburg, Germany, ou_persistent22              
3Department of Physics, Universität Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany , ou_persistent22              
4Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT London, UK , ou_persistent22              
5Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Abstract: Accurate ab initio calculations on the rotation–vibration spectrum of methyl fluoride (CH3F) are reported. A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) have been generated using high-level electronic structure methods. Notably, the PES was constructed from explicitly correlated coupled cluster calculations with extrapolation to the complete basis set limit and considered additional energy corrections to account for core-valence electron correlation, higher-order coupled cluster terms beyond perturbative triples, scalar relativistic effects, and the diagonal Born–Oppenheimer correction. The PES and DMS are evaluated through robust variational nuclear motion computations of pure rotational and vibrational energy levels, the equilibrium geometry of CH3F, vibrational transition moments, absolute line intensities of the ν6 band, and the rotation–vibration spectrum up to J = 40. The computed results show excellent agreement with a range of experimental sources, in particular the six fundamentals are reproduced with a root-mean-square error of 0.69 cm−1. This work represents the most accurate theoretical treatment of the rovibrational spectrum of CH3F to date.

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Language(s): eng - English
 Dates: 2018-03-162018-05-152018-05-172019-05-21
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/C8CP01721B
 Degree: -

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Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
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Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 21 (7) Sequence Number: - Start / End Page: 3496 - 3505 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1