AB-INITIO CALCULATIONS OF INTERACTION BETWEEN THE HYDRATED FE2+ ION AND MOLECULAR OZONE

被引：0

作者：

ZAKHAROV, II ^{[1
]}

KOLBASINA, OI ^{[1
]}

SEMENYUK, TN ^{[1
]}

YUDANOV, IV ^{[1
]}

TYUPALO, NF ^{[1
]}

ZHIDOMIROV, GM ^{[1
]}

机构：

[1] DNEPROPETROVSK CHEM TECHNOL INST,RUBERZHANSK,RUSSIA

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1994年 / 35卷 / 02期

关键词：

D O I：

10.1007/BF02578305

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The ab initio LCAO-MO-SCF method with the STO-3G basis set is employed to calculate the electronic structure of different hydrated Fe2+ complexes. The general scheme of the interaction of ozone with Fe2+ (aq) is considered, whose first stage involves formation of an intermediate of the type of the ferryl ion FeO2+.

引用

页码：176 / 181

页数：6

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