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THEORETICAL STUDY OF PROTON-TRANSFER ENERGY SURFACES IN SMALL WATER CLUSTERS AND CUBIC ICE
The energetics of proton transfer in water clusters of size from two to six molecules and in cubic icc was analyzed in detail using both Hartree Fock and gradient-corrected density functional theory. Since the energy of ion-pair structure created by proton transfer is always higher than that of neu...
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| Autor principal: | |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Gdańsk University of Technology
1998-01-01
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| Colecção: | TASK Quarterly |
| Assuntos: | |
| Acesso em linha: | https://journal.mostwiedzy.pl/TASKQuarterly/article/view/2346 |
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