Journal
CHEMICAL PHYSICS LETTERS
Volume 367, Issue 5-6, Pages 704-710Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)01782-7
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Polarizability of the sulfate dianion solvated in water clusters and in an extended water slab is investigated by a combination of ab initio calculations and classical and Car-Parrinello molecular dynamics. Quantum chemistry calculations at the MP2/aug-cc-pvdz level are performed for structures obtained from molecular dynamics simulations replacing water oxygens and hydrogens by fractional point charges. Sulfate polarizability in bulk water amounts to roughly 7 Angstrom(3). Despite this large value SO42- clearly prefers interior over surface solvation, in accord with previous experimental evidence for large aqueous clusters. (C) 2002 Elsevier Science B.V. All rights reserved.
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