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
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