Email this article Method of calculation of electron states in large molecules using one-center functions of fragments
- Authors: Gribov L.A.1
-
Affiliations:
- Vernadsky Institute of Geochemistry and Analytical Chemistry
- Issue: Vol 61, No 12 (2016)
- Pages: 583-585
- Section: Physics
- URL: https://journals.rcsi.science/1028-3358/article/view/190720
- DOI: https://doi.org/10.1134/S1028335816120119
- ID: 190720
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Abstract
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.
About the authors
L. A. Gribov
Vernadsky Institute of Geochemistry and Analytical Chemistry
Author for correspondence.
Email: l_gribov@mail.ru
Russian Federation, Moscow, 117975
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