Quantum molecular dynamics study of the Su-Schrieffer-Heeger model
β Scribed by Kristel Michielsen; Hans De Raedt
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 496 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1434-6036
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π SIMILAR VOLUMES
Molecular dynamics simulations of clusters of Li q and Be 2q cations with up to 12 water molecules were performed calculating the particle trajectories using HartreeαFock-derived forces. It was found that independent of the starting configuration tetrahedral clusters are obtained in less than 1 ps.
High proton mobility in perovskite-type oxides of composition ABO strongly depends on the dynamics of the proton 3 environment, especially on the fluctuations of the oxide ion separations. The dynamics of the oxide host lattices of the model materials BaTiO , and BaZrO have been studied using quantu
The interaction of the anions CN-and SCN-with water has been investigated with by methods of computational chemistry. Complexes of CN-and SCNwith water show near-linear hydrogen bonds with binding energies of about -67 (CN-) and -54 (SCN-) kJ/mol. Coordination to the N-site is preferred over the C o