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Electronic structure of phosphate ion calculated by the MS Xα method using various sets of atomic spheres radii

✍ Scribed by Jacques Weber

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 393 KB
Volume: 40
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)85077-4

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✦ Synopsis

The importance of the choice of 2tomic spheres radii in the muMpIe scattering Xrr meri,crL is investigated using the pho~phate ion as a test exampte. The influence of various sets of spheres radii on both core and valence ictition energies is d& : CHEhfiCk PHY@ LETTERS '.

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Calculation of the electronic structure of formaldehyde using overlapping spheres in the SCF Xα scattered-wave method

✍ I.P. Batra; O. Robaux 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 308 KB

It Ius recently been established that physiul realism of the resu!ts can be irnprov-d within the framework of the self-consistent statist&l exctiange multiple scattering wave method if the atomic spheres are allowed to overkp. Here we report that by semi-empirically adjust% the overlap of the atomic