Ab initio study of the ground and excited states of the zinc sulfide diatomic system, ZnS

被引：3
|
作者：
Papakondylis, Aristotle [1 ]
机构：
[1] Univ Athens, Dept Chem, Phys Chem Lab, Athens 15771, Greece
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 512卷 / 1-3期
关键词：
CONFIGURATION-INTERACTION CALCULATIONS; ELECTRONIC-STRUCTURE; PROJECTION OPERATORS; BASIS-SETS; 1ST; DISSOCIATION; ENERGIES; HELIUM; ATOMS;
D O I：
10.1016/j.cplett.2011.07.009
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 electronic structure of the ground and excited states of the ZnS species has been investigated by variational multireference and, in some cases, coupled-cluster techniques employing augmented basis sets of quintuple-zeta quality. Full potential energy curves are reported for 18 states. The nature of the bonding for the lowest electronic states is discussed in some detail. (C) 2011 Elsevier B. V. All rights reserved.
引用
收藏
页码：44 / 48
页数：5
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