Ab initio calculation of the electronic structure of the [Co(CN)6]3− ion
✍ Scribed by Mitsuru Sano; Hideo Yamatera; Yasuyo Hatano
- Book ID
- 107731897
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- English
- Weight
- 282 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
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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
## 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