MOLECULAR OZONE-WATER COMPLEX - AB-INITIO CALCULATION WITH INCLUSION OF ELECTRON CORRELATION

被引：9

作者：

ZAKHAROV, II ^{[1
]}

KOLBASINA, OI ^{[1
]}

SEMENYUK, TN ^{[1
]}

TYUPALO, NF ^{[1
]}

ZHIDOMIROV, GM ^{[1
]}

机构：

[1] DNEPROPETROVSK CHEM TECHNOL INST,DEPT RUBERZHANSK,DNEPROPETROVSK,UKRAINE

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1993年 / 34卷 / 03期

关键词：

D O I：

10.1007/BF00749702

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The geometrical and electronic structure of different moleular O3-H2O complexes has been calculated by the ab initio method in the 4-31G (d, p) basis set with inclusion of electron correlation according to the Moller-Plesset fourth-order perturbation theory (MP4). It has been shown that the geometrical structure of the experimentally observed hydrogen-bonded complex is mainly determined by the entropy (rather than energy) effect, and is characterized by an almost free internal rotation of the H2O molecule.

引用

页码：359 / 362

页数：4

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