Anab initioCI study of the ground and excited states ofp-quinodimethane
โ Scribed by Tae -Kyu Ha
- Publisher
- Springer
- Year
- 1984
- Tongue
- English
- Weight
- 471 KB
- Volume
- 66
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
Both theoretical and experimental studies in the past have indicated that the charge transport in doped polyacetylene is due primarily to traveling charged solitary waves along the polymer chain backbone accompanied by hopping from one chain to another. The conductivity in this model is still determ
The SAC(symmetrie adapted cluster)/SAC-CI(configuration interaction) mehtod is applied to the ground and low-lying excited states of oxyheme (FeC23N6OzHI6). The ground state (1~) is suitably represented by the Pauling model, Fe(II) (S = 0) + O2(~Ag). The SAC-CI result reproduces well the lower excit