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Non-empirical quantum-mechanical calculation of the electronic structure and equilibrium geometry of phosphate and arsenate ions

โœ Scribed by B. F. Shchegolev; A. N. Lazarev


Publisher
SP MAIK Nauka/Interperiodica
Year
1993
Tongue
English
Weight
281 KB
Volume
33
Category
Article
ISSN
0022-4766

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Ab initio SCF Calculation of the Fluoron
โœ Urs P. Wild; Tae-Kyu Ha; Guido A. Raggio; Hans U. Keller; Peter O. Brunner ๐Ÿ“‚ Article ๐Ÿ“… 1975 ๐Ÿ› John Wiley and Sons ๐ŸŒ German โš– 981 KB

## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2ยฐ are predicted. The calculated vi