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An Ab Initio Study of the Effect of Hydration on the Vibrational Spectrum of Hydrogen Vanadate Ion

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Abstract

The geometries, energies, and vibrational frequencies of various isomers of HVO42−(H2O)n, n = 0–6 are calculated at various levels up to MP2/6−31 + G*. These properties are studied as a function of increasing cluster size. The calculations predict the vibrational frequencies, the full-widths at half-height, and a strong temperature and solvent dependence of the V–O(H) stretching and VOH bending vibration.

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Acknowledgements

The authors thank ACEnet for access to computing facilities (placentia). CCP thanks Compute Canada for access to computing facilities (graham). CCP acknowledges the former support of the Natural Sciences and Engineering Research Council of Canada (NSERC). VEJW acknowledges the support of Saint Mary’s University (SMU) Faculty of Graduate Studies and Research (FGSR) Internal Research Grant (2008) and the NSERC Undergraduate Student Research Award (USRA). BLG acknowledges the support of SMU Student Employment Experience Program (SEEP) (Summer 2010) and the FGSR Internal Research Grants (2009–2011).

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Authors and Affiliations

  1. Department of Chemistry, Saint Mary’s University, Halifax, NS, Canada

    Cory C. Pye, Victoria E. J. Berryman & Barbara L. Goodall

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  1. Cory C. Pye
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  2. Victoria E. J. Berryman
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  3. Barbara L. Goodall
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CCP involved in conceptualization, methodology, validation, formal analysis, investigation, data curation, writing, supervision, and funding acquisition. VEW involved in investigation. BLG involved in investigation.

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Correspondence to Cory C. Pye.

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Presented in part at the Atlantic Theoretical Chemistry Symposia, Sydney, NS Aug 13–15, 2008; the 35th Atlantic Student Chemistry Conference, Halifax, NS, May 13–15, 2010; the 11th Atlantic Theoretical Chemistry Symposium, Halifax, NS Aug 13–15, 2010; the 36th Atlantic Student Chemistry Conference, Charlottetown, PE, May 20–22, 2011; the 11th CERMM symposium Montreal, QC, Jun 4–5, 2011; and at the 94th CSC Conference, Montreal, QC, Jun 5–9, 2011.

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Pye, C.C., Berryman, V.E.J. & Goodall, B.L. An Ab Initio Study of the Effect of Hydration on the Vibrational Spectrum of Hydrogen Vanadate Ion. J Solution Chem (2022). https://doi.org/10.1007/s10953-022-01223-6

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  • DOI: https://doi.org/10.1007/s10953-022-01223-6

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