A MRCI study of the low-lying electronic states of the BeAl molecule

被引：7
|
作者：
Ribas, Vladir W.
Ueno, Leonardo T.
Roberto-Neto, Orlando
Machado, Francisco B. C. [1 ]
机构：
[1] Ctr Tecn Aeroesp, Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP, Brazil
[2] Ctr Tecn Aeroesp, Inst Estudos Avancados, Div Foton, BR-12228840 Sao Jose Dos Campos, SP, Brazil
来源：
CHEMICAL PHYSICS | 2006年 / 330卷 / 1-2期
基金：
巴西圣保罗研究基金会;
关键词：
BeAl molecule; spectroscopic constants; transitions probabilities; lifetimes;
D O I：
10.1016/j.chemphys.2006.08.024
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：
In this work is presented, for the first time, an accurate spectroscopic characterization of the lowest-lying doublet and quartet states of BeAl molecule. We used a high level CASSCF/MRCI correlation methodology and the aug-cc-pVQZ basis set. The behavior of the dipole moment and the transition dipole moment functions are described, and transition probabilities and radiative lifetimes are also predicted using the Einstein coefficients. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码：295 / 300
页数：6
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