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Models for the description of the H3O+ and OH? ions in water

✍ Scribed by Siegbahn, Per E. M.

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
875 KB
Volume
17
Category
Article
ISSN
0192-8651

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✦ Synopsis

Structures of the H,O+-OHion pair surrounded by up to three water molecules have been studied. Since the ion-pair structure is always above the corresponding neutral water structure, a constrained geometry optimization is needed. The energy difference between the ion-pair structure and the neutral water structure is studied as a function of the number of surrounding water molecules. The effect of the surrounding water solvent is also studied by placing the model system in a spherical cavity in a dielectric medium. The main results are that the energy difference stabilizes at 10-20 kcal/mol for the larger clusters and that an effect indicating a mechanism for charge separation can be noticed on the geometries of these clusters. Results obtained using gradient-corrected densityfunctional theory are compared to a configuration interaction treatment using a scaling procedure of the correlation energy.

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## Abstract The ability to use calculated OH frequencies to assign experimentally observed peaks in hydrogen bonded systems hinges on the accuracy of the calculation. Here we test the ability of several commonly employed model chemistriesβ€”HF, MP2, and several density functionals paired with the 6‐3