THE VAPOR-PHASE COMPLEX ALF3(HF)2 - AN ABINITIO MOLECULAR-ORBITAL STUDY

被引：10

作者：

BURKHARDT, A ^{[1
]}

WEDIG, U ^{[1
]}

SCHOLZ, G ^{[1
]}

MENZ, D ^{[1
]}

机构：

[1] ZENT INST ANORGAN CHEM,O-1199 BERLIN,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 182卷 / 06期

关键词：

D O I：

10.1016/0009-2614(91)90124-R

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 structure of the complex AlF3(HF)2 and its inherent bonding have been studied using Hartree-Fock calculations with extended basis sets like DZP and TZ2P. The calculations result in a six-membered cyclic structure for the local minimum. The six-membered ring is built of two weakly deformed HF molecules and one Al-F bond of the AlF3. Therefore, the complex is best described as an electron-pair donor-acceptor adduct. Corrections for the basis-set-superposition error and thermodynamics were proven to be absolutely necessary.

引用

页码：556 / 560

页数：5

共 17 条

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