Vasiliu, M., Hill, J. orcid.org/0000-0002-6457-5837, Peterson, K.A. et al. (1 more author) (2018) Structures and heats of formation of simple alkaline earth metal compounds II: fluorides, chlorides, oxides, and hydroxides for Ba, Sr, and Ra. The Journal of Physical Chemistry Part A, 122 (1). pp. 316-327. ISSN 1089-5639
Abstract
Geometry parameters, vibrational frequencies, heats of formation, bond dissociation energies, cohesive energies, and selected fluoride affinities (difluorides) are predicted for the late alkaline earth (Sr, Ba and Ra) oxides, fluorides, chlorides, and hydroxides at the coupled cluster theory [CCSD(T)] level. Additional corrections (scalar relativistic and pseudopotential corrections, vibrational zero-point energies, and atomic spin-orbit effects) were included to accurately calculate the total atomization energies and heats of formation following the Feller-Peterson-Dixon methodology. The calculated values are compared to the experimental data where available. In some cases, especially for Ra compounds, there are no experimental results or the experimental energetics and geometries are not reliable or have very large error bars. All of the Sr, Ba and Ra difluorides, dichlorides and dihydroxides are bent structures with the OMO bond angles decreasing going down the group. The cohesive energy of bulk Be dihalides are predicted to be quite low while those of Ra are relatively large. The fluoride affinities show that the difluorides are moderately strong Lewis acids and that such trifluorides may form under the appropriate experimental conditions.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 American Chemical Society. This is an author produced version of a paper subsequently published in Journal of Physical Chemistry A. Uploaded in accordance with the publisher's self-archiving policy. |
Keywords: | Anions; Bond cleavage; Energy; Molecules |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC) EP/N00253X/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 21 Dec 2017 11:59 |
Last Modified: | 22 Dec 2023 11:52 |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpca.7b09056 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:125333 |