Enviar artigo por via de e-mail Method of calculation of electron states in large molecules using one-center functions of fragments
- Autores: Gribov L.A.1
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Afiliações:
- Vernadsky Institute of Geochemistry and Analytical Chemistry
- Edição: Volume 61, Nº 12 (2016)
- Páginas: 583-585
- Seção: Physics
- URL: https://journals.rcsi.science/1028-3358/article/view/190720
- DOI: https://doi.org/10.1134/S1028335816120119
- ID: 190720
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Resumo
A method of calculation of electron states in large molecules is proposed on the basis of the linear combinations of one-center functions of fragments with their interactions subsequently taken into account. It is shown that the computing procedure can be implemented similarly to the conventional one using LCAO.
Sobre autores
L. Gribov
Vernadsky Institute of Geochemistry and Analytical Chemistry
Autor responsável pela correspondência
Email: l_gribov@mail.ru
Rússia, Moscow, 117975
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