文章基本信息

标题：Term rules for simple metal clusters
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作者：Daisuke Yoshida ; Hannes Raebiger
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：5
DOI：10.1038/srep15760
出版社：Springer Nature
摘要：Hund’s term rules are only valid for isolated atoms, but have no generalization for molecules or clusters of several atoms. We present a benchmark calculation of Al₂ and Al₃, for which we find the high and low-spin ground states ³Π_u and , respectively. We show that the relative stabilities of all the molecular terms of Al₂ and Al₃ can be described by simple rules pertaining to bonding structures and symmetries, which serve as guiding principles to determine ground state terms of arbitrary multi-atom clusters.