Molecular orbital study of ionic defects in ice
The potential energy for the diffusion of positive and negative defects in ice is calculated by a SCF-MOLCAO procedure. The resulting height of the potential energy barrier for positive defects is much lower than for negative ones, thus explaining qualitatively the greater mobility of the H 3O+ ions...
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| Autores principales: | , |
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| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v43_n1_p124_Weissmann |
| Aporte de: |
| Sumario: | The potential energy for the diffusion of positive and negative defects in ice is calculated by a SCF-MOLCAO procedure. The resulting height of the potential energy barrier for positive defects is much lower than for negative ones, thus explaining qualitatively the greater mobility of the H 3O+ ions. It is also found that the potential-energy heights are very sensitive to the distance between the oxygens, the diffusion being greater when the oxygens are nearer. The results obtained suggest therefore that the diffusion of positive defects is correlated to the vibrations of the lattice. |
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