Molecules for materials:: Structures, thermochemistry, and electron affinities of the digermanium fluorides Ge2Fn/Ge2F-n (n=1-6):: A wealth of unusual structures

被引：0

作者：

Li, QS ^{[1
]}

Li, GL

Xu, WG

Xie, YM

Schaefer, HF

机构：

[1] Beijing Inst Technol, Sch Chem Engn & Mat Sci, Beijing 100081, Peoples R China

[2] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA

来源：

CHEMPHYSCHEM | 2002年 / 3卷 / 02期

关键词：

anions; density functional calculations; fluorine; germanium; halides;

D O I：

10.1002/1439-7641(20020215)3:2<179::AID-CPHC179>3.0.CO;2-4

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：

Fifty-seven stationary-point structures were identified in a systematic investigation of the Ge2Fn/Ge2Fn- system (n=1-6) by five density functional theory methods with DZP ++ basis sets (BHLYP, B3P86, B3LYP, BP86, and BLYP, as shown top to bottom in the Ge2F2 structures). Adiabatic electron affinities, vertical electron affinities, and anion vertical detachment energies were also calculated, as well as three types of dissociation energies pertaining to the global minima for each compound. The theoretical predictions are in good agreement with the limited available experimental data.

引用

页码：179 / +

页数：17

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