Term rules for simple metal clusters

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 Al(2) and Al(3), for which we find the high and low-spin ground states (3)Π(u) and [Image: see text], respectively. We show that the relat...

Descripción completa

Detalles Bibliográficos
Autores principales: Yoshida, Daisuke, Raebiger, Hannes
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4620565/
https://www.ncbi.nlm.nih.gov/pubmed/26497089
http://dx.doi.org/10.1038/srep15760
_version_ 1782397319431323648
author Yoshida, Daisuke
Raebiger, Hannes
author_facet Yoshida, Daisuke
Raebiger, Hannes
author_sort Yoshida, Daisuke
collection PubMed
description 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 Al(2) and Al(3), for which we find the high and low-spin ground states (3)Π(u) and [Image: see text], respectively. We show that the relative stabilities of all the molecular terms of Al(2) and Al(3) 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.
format Online
Article
Text
id pubmed-4620565
institution National Center for Biotechnology Information
language English
publishDate 2015
publisher Nature Publishing Group
record_format MEDLINE/PubMed
spelling pubmed-46205652015-10-29 Term rules for simple metal clusters Yoshida, Daisuke Raebiger, Hannes Sci Rep Article 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 Al(2) and Al(3), for which we find the high and low-spin ground states (3)Π(u) and [Image: see text], respectively. We show that the relative stabilities of all the molecular terms of Al(2) and Al(3) 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. Nature Publishing Group 2015-10-26 /pmc/articles/PMC4620565/ /pubmed/26497089 http://dx.doi.org/10.1038/srep15760 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Yoshida, Daisuke
Raebiger, Hannes
Term rules for simple metal clusters
title Term rules for simple metal clusters
title_full Term rules for simple metal clusters
title_fullStr Term rules for simple metal clusters
title_full_unstemmed Term rules for simple metal clusters
title_short Term rules for simple metal clusters
title_sort term rules for simple metal clusters
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4620565/
https://www.ncbi.nlm.nih.gov/pubmed/26497089
http://dx.doi.org/10.1038/srep15760
work_keys_str_mv AT yoshidadaisuke termrulesforsimplemetalclusters
AT raebigerhannes termrulesforsimplemetalclusters

Ejemplares similares