Structures and electron affinities of triatomic molecules consisting of Al, P and X (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se)

被引：0
|
作者：
Tuoping Hu
Congjie Zhang
Fude Ren
Jun Ren
Wenhong Jia
机构：
[1] North University of China,Department of Chemistry, College of Science
[2] Shaanxi Normal University,School of Chemistry & Materials Science
[3] North University of China,College of Chemical Engineering and Environment
来源：
Journal of Molecular Modeling | 2009年 / 15卷
关键词：
AEAs; Stability; Structure; VDEs;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The structures and electronic properties of the triatomic molecules containing Al, P, X atoms (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se) and their anions are investigated at the B3LYP/cc-PVTZ and the B3LYP/aug-cc-PVTZ levels. The results show that the most stable structures of the anions are AlXP− (X = B, C, N) and PAlX− (X = S, Se), while for the neutral molecules, the most stable structures are PXAl (X = C, N and O). The order of the VDEs of the anions molecules and the AEAs of the neutral species are C < N < O < Si ≈ Ge < P ≈ As < Al = Ga < B < S ≈ Se and C < O < N < Si ≈ Ge < P ≈ As < B < Al ≈ Ga < S ≈ Se, respectively.
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页码：157 / 163
页数：6
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