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

被引：0

作者：

Pye, Cory C. ^{[1
]}

Berryman, Victoria E. J. ^{[1
]}

Goodall, Barbara L. ^{[1
]}

机构：

[1] St Marys Univ, Dept Chem, Halifax, NS, Canada

来源：

JOURNAL OF SOLUTION CHEMISTRY | 2024年 / 53卷 / 05期

基金：

加拿大自然科学与工程研究理事会;

关键词：

Ab initio; Hydrogen vanadate anion; Vibrational spectra; Hydration; Raman spectra; SULFATE ION; ENERGY; WATER; SPECIATION;

D O I：

10.1007/s10953-022-01223-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：626 / 641

页数：16

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