Ab initio and B3LYP-DFT calculations of GaP- and GaP2-:: the electron affinities and vibrational frequencies of GaP and GaP2

被引：30

作者：

Archibong, EF ^{[1
]}

St-Amant, A ^{[1
]}

机构：

[1] Univ Ottawa, Dept Chem, Ottawa, ON K1N 6N5, Canada

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 316卷 / 1-2期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/S0009-2614(99)01285-3

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：

CCSD(T) and B3LYP equilibrium geometries, harmonic vibrational frequencies and electron detachment energies are reported for GaP- and GaP2-. GaP- has a (2)Sigma(+) ground state with a (II)-I-2 State 2.30 kcal/mol above, while GaP has a (3)Sigma(-) ground state and a (II)-I-3 state at 2.10 kcal/mol. The calculated adiabatic electron affinity (AEA) of GaP is 1.94 eV. GaP2- has a (1)A(1) ground state. The B3LYP and CCSD(T) AEA of GaP2(B-2(2)) are 1.73 and 1.80 eV, respectively. The calculated spacings between the low-lying states and vibrational frequencies of GaP2- and GaP2 are compared with recent experimental anion photoelectron data. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：151 / 159

页数：9

共 27 条

[1] III-V SEMICONDUCTOR MICROCLUSTERS - STRUCTURES, STABILITY, AND MELTING [J].