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从头算研究四面体高氯酸盐、高溴酸盐、硒酸盐、砷酸盐和钒酸盐阴离子的水合作用。

Ab initio investigation of the hydration of the tetrahedral perchlorate, perbromate, selenate, arsenate, and vanadate anions.

机构信息

Department of Chemistry, Saint Mary's University, Halifax, Nova Scotia, Canada.

出版信息

J Phys Chem A. 2011 Nov 17;115(45):13007-15. doi: 10.1021/jp204783g. Epub 2011 Sep 16.

Abstract

The geometries, energies, and vibrational frequencies of various isomers of XO(4)(m-)(H2O)n, 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.

摘要

各种 XO(4)(m-)(H2O)n(x = Cl、Br、Se、As、V;n = 0-6,m = 1-3)异构体的几何形状、能量和振动频率在各种水平上进行了计算,最高可达 MP2/6-31+G*。这些性质随着簇尺寸的增加而进行研究。在有实验数据的情况下,将实验和理论振动光谱进行了比较。

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