Moments and pi-electron energy of hexagonal systems in 3-space
Let G be a finite hexagonal system with boundary embedded in the 3-dimensional space. We consider the dependence of the spectral moments M-k(G) and the total pi-electron energy E-pi(G) on the molecular structure of G. Our formulas involve the classical structural invariants of G and the rank of the...
| Autores: | , |
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| Tipo de documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2006 |
| País: | México |
| Recursos: | Universidad Nacional Autónoma de México |
| Repositório: | Sistema de Información de la Facultad de Ciencias, UNAM |
| OAI Identifier: | oai:repositorio.fciencias.unam.mx:11154/1276 |
| Acesso em linha: | http://hdl.handle.net/11154/1276 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Chemistry, Multidisciplinary Computer Science, Interdisciplinary Applications Mathematics, Interdisciplinary Applications |
| Resumo: | Let G be a finite hexagonal system with boundary embedded in the 3-dimensional space. We consider the dependence of the spectral moments M-k(G) and the total pi-electron energy E-pi(G) on the molecular structure of G. Our formulas involve the classical structural invariants of G and the rank of the fundamental group pi(1)(G), which is a (non-abelian) free group. Our results generalize the benzenoid formulas (where pi(1) (G) = 0). |
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