Polarizability and Aqueous Solvation of the Sulfate Dianion

0181503 - UFCH-W 20020241 RIV NL eng J - Journal Article
Jungwirth, Pavel - Curtis, J. E. - Tobias, D. J.
Polarizability and Aqueous Solvation of the Sulfate Dianion.
Chemical Physics Letters. Roč. 367, - (2003), s. 704-710. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4040901
Keywords : polarizability * aqueous solvation * dianion
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.438, year: 2003

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 7A3. Despite this large value SO2-4 clearly prefers interior over surface solvation, in accord with previous experimental evidence for large aqueous clusters.
Permanent Link: http://hdl.handle.net/11104/0001897