Computational models for proton transfer
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Leonardo Pardo; Aleksander P. Mazurek; Roman Osman
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Article
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1990
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John Wiley and Sons
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English
β 560 KB
## Abstract A computational scheme based on a βmixed basis setβ approach is applied to the study of the structure and the energetics in proton transfer systems. Five hydrogenβbonded systems of the type (CH~3~H~n~A β₯ H β₯ BH~m~CH~3~)^+^, where A and B can be N, O, or S, have been investigated with va