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
收藏
页码：13007 / 13015
页数：9
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