Polarizability and Aqueous Solvation of the Sulfate Dianion
1.
SYSNO ASEP
0181503
Document Type
J - Journal Article
R&D Document Type
Journal Article
Subsidiary J
Ostatní články
Title
Polarizability and Aqueous Solvation of the Sulfate Dianion
Author(s)
Jungwirth, Pavel (UFCH-W) Curtis, J. E. (US) Tobias, D. J. (US)
Source Title
Chemical Physics Letters. - : Elsevier
- ISSN 0009-2614
Roč. 367, - (2003), s. 704-710
Number of pages
7 s.
Language
eng - English
Country
NL - Netherlands
Keywords
polarizability ; aqueous solvation ; dianion
Subject RIV
CF - Physical ; Theoretical Chemistry
R&D Projects
LN00A032 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
CEZ
AV0Z4040901 - UFCH-W
Annotation
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.
