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

共 50 条

[1] An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen selenate ion
Pye, Cory C.
Akbari, Peyman
Goodall, Barbara L.
Shah Alam, Marwa Y.
Journal of Molecular Liquids, 2022, 359
[2] An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion
Pye, Cory C.
Chiome, Tinofadzwa
Goodall, Barbara L.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2022, 1215
[3] An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen selenate ion
Pye, Cory C.
Akbari, Peyman
Goodall, Barbara L.
Alam, Marwa Y. Shah
JOURNAL OF MOLECULAR LIQUIDS, 2022, 359
[4] An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen sulfate
Pye, Cory C.
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2020, 1176
[5] An ab initio investigation of hydrogen phosphate ion hydration
Pye, CC
Michels, MR
CANADIAN JOURNAL OF ANALYTICAL SCIENCES AND SPECTROSCOPY, 2004, 49 (03): : 175 - 184
[6] Ab initio calculation of conformation and vibrational spectrum for the pyrosulfate ion
Dyekjær, JD
Berg, RW
Johansen, H
JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (30): : 5826 - 5830
[7] An ab initio molecular dynamics study of the hydrogen bonded structure, dynamics and vibrational spectral diffusion of water in the ion hydration shell of a superoxide ion
Choudhuri, Jyoti Roy
Chandra, Amalendu
CHEMICAL PHYSICS, 2014, 445 : 105 - 112
[8] Ab initio study on the vibrational spectrum of fluorine fluorosulfate
Xue, Y
Xie, DQ
Yan, GS
ACTA PHYSICO-CHIMICA SINICA, 1999, 15 (02) : 138 - 142
[9] Ab initio molecular dynamics study of formate ion hydration
Leung, K
Rempe, SB
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (01) : 344 - 351
[10] An ab initio investigation of lithium ion hydration
Pye, CC
Rudolph, W
Poirier, RA
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (02): : 601 - 605

← 1 2 3 4 5 →