Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
96 (1992), S. 3131-3136
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Two empirical models are considered for the hydrates H+(H2O)n. In one, a rigid hydronium unit interacts with n−1 water molecules, and in another, a single proton with an effective hard-core radius interacts with n waters. In each case, the polarizable representation of the water molecule developed by Kozack and Jordan is used. The two models are employed in a study of clusters with 1≤n≤7 and it is found that while both yield minimum-energy structures in good agreement with ab initio studies, the experimental hydration energies are much better accounted for within the proton model.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.461957
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