Symmetry adaptation of correlated states in the valence bond basis
Data(s) |
01/03/1993
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Resumo |
Symmetry?adapted linear combinations of valence?bond (VB) diagrams are constructed for arbitrary point groups and total spin S using diagrammatic VB methods. VB diagrams are related uniquely to invariant subspaces whose size reflects the number of group elements; their nonorthogonality leads to sparser matrices and is fully incorporated into a binary integer representation. Symmetry?adapated linear combinations of VB diagrams are constructed for the 1764 singlets of a half?filled cube of eight sites, the 2.8 million ??electron singlets of anthracene, and for illustrative S?0 systems. |
Formato |
application/pdf |
Identificador |
http://eprints.iisc.ernet.in/35852/1/Symmetry.pdf Ramasesha, S and Soos, ZG (1993) Symmetry adaptation of correlated states in the valence bond basis. In: Journal of Chemical Physics, The, 98 (5). pp. 4015-4022. |
Publicador |
American Institute of Physics |
Relação |
http://jcp.aip.org/resource/1/jcpsa6/v98/i5/p4015_s1 http://eprints.iisc.ernet.in/35852/ |
Palavras-Chave | #Solid State & Structural Chemistry Unit |
Tipo |
Journal Article PeerReviewed |