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

The geometries, energies, and vibrational frequencies of various isomers of HVO 4 2− (H 2 O) 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...

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Bibliographic Details
Published in:Journal of solution chemistry 2024-05, Vol.53 (5), p.626-641
Main Authors: Pye, Cory C., Berryman, Victoria E. J., Goodall, Barbara L.
Format: Article
Language:English
Subjects:
Bending vibration
Chemistry
Chemistry and Materials Science
Condensed Matter Physics
Geochemistry
Industrial Chemistry/Chemical Engineering
Inorganic Chemistry
Oceanography
Physical Chemistry
Temperature dependence
Vibrational spectra
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Summary:The geometries, energies, and vibrational frequencies of various isomers of HVO 4 2− (H 2 O) 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.
ISSN:0095-9782
1572-8927
DOI:10.1007/s10953-022-01223-6