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 Научная публикация

Журнал

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

Вых. Данные

Год: 1967, Том: 3, Номер: 4, Страницы: 254-257 Страниц : 4 DOI: 10.1007/bf01112376

Авторы

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

Организации

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

БД	Цитирований
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