An ab initio and Raman investigation of sulfate ion hydration

被引：90

作者：

Pye, CC ^{[1
]}

Rudolph, WW

机构：

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

[2] Tech Univ Dresden, Klinikum Carl Gustav Carus, Inst Virol, D-01069 Dresden, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 05期

关键词：

D O I：

10.1021/jp003253n

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 Raman spectra of ammonium sulfate solution are measured. The geometries, energies, and vibrational frequencies of various isomers of SO42- (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 experimental and theoretical vibrational spectra are compared.

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页码：905 / 912

页数：8

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