Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/25184
Type: Artigo de periódico
Title: Symmetry-adapted HAM/3 method and its application to some symmetric molecules
Author: Narita, Susumu
Shibuya, Tai-ichi
Fujiwara, Fred Y.
Takahata, Yuji
Abstract: The semiempirical HAM/3 method developed by Lindholm and coworkers about two decades ago has been known to have a deficiency that splits energies for the degenerate energy states. We have recently proposed a group-theoretical approach to remedy the internally broken symmetry of the HAM/3 Hamiltonians. In this paper, we present some results of its application to various small molecules with symmetry Td, C3v, and D3h. The proposed scheme gives correct degeneracy for these molecules.
O método semi-empírico HAM/3, desenvolvido por Lindholm e colaboradores há mais de duas décadas, tem uma deficiência. As energias de excitação calculadas por HAM/3 para estados degenerados são desdobradas. Recentemente foi proposto um método para corrigir esta deficiência. Apresentamos aqui resultados de aplicações deste novo método para algumas moléculas com simetria Td, C3v e D3h. O esquema proposto apresenta a degenerescência correta para as moléculas estudadas.
Subject: symmetry
degeneracy
HAM/3
semiempirical method
excited states
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0103-50532004000300018
Address: http://dx.doi.org/10.1590/S0103-50532004000300018
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532004000300018
Date Issue: 1-Jun-2004
Appears in Collections:Unicamp - Artigos e Outros Documentos

Files in This Item:
File Description SizeFormat 
S0103-50532004000300018.pdf108.53 kBAdobe PDFView/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.