Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/97589
Type: Artigo de periódico
Title: The Inequality Formulation Of Hund's Rule And A Reinterpretation Of Singlet-triplet Energy Differences, Generalized For Molecules At Equilibrium Geometry
Author: Colpa J.P.
Brown R.E.
Abstract: An inequality formulation in the open-shell Hartree-Fock approximation for Hund's multiplicity rule for atoms has been generalized for the energy differences between a singlet and a triplet state of a molecule with different geometries for the two states. A numerical example is given for the lowest 1Πu and 3Πu states of H 2. As in neutral atoms the energy difference is dominated by the difference in electron nuclear attraction and the interelectronic repulsion is higher for the triplet state than for the singlet state. The π orbital is more contracted in the triplet state than in the singlet state; the σ orbital gives a minor expansion in going from the 1Πu state to the 3Πu state. © 1978 American Institute of Physics.
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Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-0347845593&partnerID=40&md5=ca90bd5146b6b4a74c475de1f4a77999
Date Issue: 1978
Appears in Collections:Unicamp - Artigos e Outros Documentos

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