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The orbital-product expansion method for the evaluation of two-electron integrals applied to a calculation on MnO4−

✍ Scribed by P.D. Dacre; M. Elder

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
334 KB
Volume
11
Category
Article
ISSN
0009-2614

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✦ Synopsis

A previously described method for the evaluation of multi-centre integrah using gaussian function expansions of orbital products is rigorously tested. The ground state of the permarqanate ion was studied by an ab iaitio SCP MO ulculetion using a minimal basis set of contracted geussian functions of near Hartre-e-Fock accuracy. The two- electron integrals were estimated with censidcrable accuracy from moment-constrained expansions of the unique orbital products.

The cffecct of errors in the integr;il estimation.was consider&_ * The'notation means that a 7-term contracted function was used for the Mn 1s oibihl, etc.

..-*? TabuLtiohs of the p;iussi& exponents and meffXents'for theso basis sets are avaihbic on request.

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📜 SIMILAR VOLUMES

Gaussian expansions of orbital products
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✍ P.D. Dacre; M. Elder 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 299 KB

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu

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✍ Wright, Harold N. 📂 Article 📅 1941 🏛 Elsevier ⚖ 320 KB 👁 1 views