Structure and electron detachment energies of Ga2O-3 and Ga3O-2

被引：14

作者：

Archibong, EF ^{[1
]}

Mvula, EN ^{[1
]}

机构：

[1] Univ Namibia, Dept Chem, Windhoek, Namibia

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 408卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2005.04.036

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 potential energy surfaces of Ga2O3- and Ga3O2- are studied at the B3LYP, MP2 and CCSD(T) levels using flexible one-particle basis sets. Ground electronic states of both anions have the C-2v kite geometry. Neutral Ga2O3 and Ga3O2 have the C-2v Y geometry. Electron detachment processes from the anions' ground states to several neutral states are presented and discussed. At the CCSD(T)/6-311+G(2df)//B3LYP/6-311+G(2df) level, the adiabatic electron affinities (AEA) of Ga2O3 and Ga3O2 are computed to be 3.19 and 2.23 eV, respectively. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：371 / 376

页数：6

共 27 条

[1] REACTIONS OF PULSED-LASER EVAPORATED ALUMINUM ATOMS WITH OXYGEN - INFRARED-SPECTRA OF THE REACTION-PRODUCTS IN SOLID ARGON [J].