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Ab initio calculation of the electronic structure and geometry of Ni(CH3)2

✍ Scribed by Helge Johansen; Björn Roos


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
310 KB
Volume
8
Category
Article
ISSN
0020-7608

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Ab initio SCF Calculation of the Fluoron
✍ Urs P. Wild; Tae-Kyu Ha; Guido A. Raggio; Hans U. Keller; Peter O. Brunner 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 German ⚖ 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 127.2° are predicted. The calculated vi

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## Abstract __Ab initio__ SCF‐LCAO‐MO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ