About evaluation of many-center molecular integrals

Yves G. Smeyers1
1Instituto de Química-Física “Rocasolano”, Madrid 6, Spain

Tóm tắt

Studies of truncated expansions of Slater s-orbitals, in terms of associated Laguerre functions and spherical harmonics at another center, are carried out. The possibility of using such an expansion to calculate many-center molecular integrals is considered. The procedure is applied to solve three-center nuclear attraction integrals; it is shown that in some cases this expansion can provide relatively good results.

Từ khóa


Tài liệu tham khảo

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