Ab Initio Investigation of the Hydration of the Tetrahedral Perchlorate, Perbromate, Selenate, Arsenate, and Vanadate Anions

被引：14

作者：

Pye, Cory C. ^{[1
]}

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

机构：

[1] St Marys Univ, Dept Chem, Halifax, NS B3H 3C3, Canada

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 45期

基金：

加拿大自然科学与工程研究理事会;

关键词：

MOLECULAR-ORBITAL METHODS; AQUEOUS-SOLUTIONS; BASIS-SETS; RAMAN; IONS; UNTERSUCHUNGEN; PHOSPHATE; SULFATE; ACID;

D O I：

10.1021/jp204783g

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 XO4m-(H2O), x = Cl, Br, Se, As, V; n = 0-6, m = 1-3 are calculated at various levels up to MP2/6-31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared where available.

引用

页码：13007 / 13015

页数：9

共 46 条

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