Wann, Derek A. orcid.org/0000-0002-5495-274X, Rankin, David W H, McCaffrey, Philip D. et al. (2 more authors) (2014) Equilibrium gas-phase structures of sodium fluoride, bromide, and iodide monomers and dimers. Journal of Physical Chemistry A. pp. 1927-1935. ISSN 1089-5639
Abstract
The alkali halides sodium fluoride, sodium bromide, and sodium iodide exist in the gas phase as both monomer and dimer species. A reanalysis of gas electron diffraction (GED) data collected earlier has been undertaken for each of these molecules using the EXPRESS method to yield experimental equilibrium structures. EXPRESS allows amplitudes of vibration to be estimated and correction terms to be applied to each pair of atoms in the refinement model. These quantities are calculated from the ab initio potential-energy surfaces corresponding to the vibrational modes of the monomer and dimer. Because they include many of the effects associated with large-amplitude modes of vibration and anharmonicity, we have been able to determine highly accurate experimental structures. These results are found to be in good agreement with those from high-level core-valence ab initio calculations and are substantially more precise than those obtained in previous structural studies.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © American Chemical Society 2014. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) The University of York |
Funding Information: | Funder Grant number EPSRC EP/I004122/2 |
Depositing User: | Pure (York) |
Date Deposited: | 03 Feb 2016 16:28 |
Last Modified: | 21 Jan 2025 17:17 |
Published Version: | https://doi.org/10.1021/jp411202t |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1021/jp411202t |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:93805 |