The MRCI studies of low-lying electronic states of Al3 and Al3-

被引：8
|
作者：
Czernek, Jiri [1 ]
Zivny, Oldrich [2 ]
机构：
[1] Acad Sci Czech Republ, Inst Macromol Chem, CR-16206 Prague 6, Czech Republic
[2] Acad Sci Czech Republ, Inst Plasma Phys, Prague 18200 8, Czech Republic
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 512卷 / 1-3期
关键词：
CONFIGURATION-INTERACTION CALCULATIONS; SYMMETRY-BREAKING; EXCITED-STATES; BASIS-SETS; AFFINITIES; SPECTRUM; ALUMINUM; SURFACE;
D O I：
10.1016/j.cplett.2011.07.004
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 photodetachment transitions from two electronic states of Al-3(-) to four states of Al-3 have been studied by the MRCI calculations in an excellent agreement with the results of recent measurements on these systems, and the assignment of the transitions has been confirmed. Also the higher excited states have been characterized, and for 2 B-2(2), (4)A(2)'', (2)A(2), and B-4(2) terms of Al-3 substantial differences between their MRCI and single-reference descriptions have been found. (C) 2011 Elsevier B. V. All rights reserved.
引用
收藏
页码：40 / 43
页数：4
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