Algorithm for the calculation of the electronic structure of molecules by the expanded Huckel method

Algorithm for the calculation of the electronic structure of molecules by the expanded Huckel method Full article

Journal

Theoretical and Experimental Chemistry
ISSN: 0040-5760 , E-ISSN: 1573-935X

Output data

Year: 1967, Volume: 3, Number: 4, Pages: 254-257 Pages count : 4 DOI: 10.1007/bf01112376

Authors

Kagan G.I. ¹ , Kagan G.M. ¹ , Fundyler I.N. ¹

Affiliations

1	Zelinskii Institute of Organic Chemistry, AS USSR, Moscow,

An algorithm is described for the calculation of quantum-chemical characteristics of molecules by the expanded Hückel method. The method for the calculation of the complete overlap matrix of Slater atomic orbitals of type ns, np, and nd was modified.

Kagan G.I. , Kagan G.M. , Fundyler I.N.
Algorithm for the calculation of the electronic structure of molecules by the expanded Huckel method
Theoretical and Experimental Chemistry. 1967. V.3. N4. P.254-257. DOI: 10.1007/bf01112376 OpenAlex

OpenAlex:

W1973350197

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