Symmetry-Adapted HAM/3 Method and Its Application to Some Symmetric Molecules
نویسندگان
چکیده
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 T d , C 3v e D 3h . O esquema proposto apresenta a degenerescência correta para as moléculas estudadas.
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