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Molecular integrals in the approximate calculation of electronic structure

✍ Scribed by David B. Cook

Publisher: Springer
Year: 1977
Tongue: English
Weight: 711 KB
Volume: 46
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00554514

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📜 SIMILAR VOLUMES

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✍ I.R. Epstein 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 314 KB

Integrals over Slater atomic orbitais of the type ~&Jr) p; @b(~) d3r, where pi is a component of the linear momentum operaror, may be evaluated analytically by transforming the orbitak to momentum space. The procedure is a0 application of the Fourier convolution theorem. General farmdae are @en and

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✍ A. Largo-Cabrerizo; E. Clementi 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 593 KB

In the Hylleraas-CI method, first proposed by Sims and Hagstrom, correlation factors of the type r& are included into the configurations of a CI expansion. The computation of the matrix elements requires the evaluation of different two-, three-, and four-electron integrals. In this article we presen

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✍ Feng Yu-Guo 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 506 KB

The current approximate calculations used for molecular conductance have been reviewed and, based on Oatley's assumption'\*2 a set of further equations has been presented.