Ab initio study of the structure and vibrational spectra of ZrFn4-n systems

被引：10

作者：

Voit, AV ^{[1
]}

Voit, EI ^{[1
]}

Sergienko, VI ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Chem, Far E Branch, Vladivostok 690022, Russia

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 1999年 / 40卷 / 06期

关键词：

D O I：

10.1007/BF02700688

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The optimal geometry and vibrational spectra of a series of [ZrFn](4-n) clusters (n = 4-8) are calculated in a nonrelativistic approximation of the Hartree-Fock-Roothaan method. The calculated frequencies of the totally symmetric stretching vibrations v(S) are in satisfactory agreement with the experimental data. The values of v(S) are very sensitive to minor changes in cluster geometry and to the outer-spheric environment. The high stability of the [ZrF6](2-) ion was confirmed in an MP2 calculation.

引用

页码：838 / 842

页数：5

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