## Abstract Gaussian orbital LCAO MO calculations are reported for pyrazine in its ground and first excited triplet state, together with calculations on its anion and cation. Energies, population analysis indices, and one‐electron properties are compared across the series in order to investigate th
✦ LIBER ✦
The electronic structure of TEMPO, its cation and anion
✍ Scribed by Kubala, D.; Regeta, K.; Janečková, R.; Fedor, J.; Grimme, S.; Hansen, A.; Nesvadba, P.; Allan, M.
- Book ID
- 120186430
- Publisher
- Taylor and Francis Group
- Year
- 2013
- Tongue
- English
- Weight
- 821 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0026-8976
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## NOTE On the Electronic Structure of FeF and Its Cations Recently, iron monofluoride has been investigated both theoretically (1) and experimentally (2). In a high level ab initio study, Bauschlicher (1) confirmed that the ground state of the molecule should be a 6 D (rr[1d 3 4p 2 9s]10s) electr