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Self-consistent-field × α cluster calculations for the ground state Ne2 molecule

✍ Scribed by Daniel D. Konowalow; Peter Weinberger; Jean-Louis Calais; John W.D. Connolly

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 388 KB
Volume: 16
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)80463-9

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✦ Synopsis

The ground 'Zz state potential curve for Nez is calculated in the SCF X a approsimation.

The molecule is found to dissociate too sl&ly and to give no WI-I der Waals minimum.

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A model for self-consistent cluster calc

A model for self-consistent cluster calculations of the electronic structure of doped semiconductors by means of the SCF Xα scattered wave method

✍ B. Cartling; B. Roos; U. Wahlgren 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 451 KB

It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po