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
Pseudopotential study of the ground and excited states of Yb2
โ Scribed by Yixuan Wang; Michael Dolg
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 222 KB
- Volume
- 100
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
The ground state and low-lying states of MgH: are studied at the complete-active-space self-consistent-field and multireference configuration-interaction levels of theory. The binding energies of the \*I& and 2B2 states (relative to their asymptote) are significantly larger than that of the \*A, gro
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