Polarizability and Aqueous Solvation of the Sulfate Dianion.

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F03%3A54020241" target="_blank" >RIV/61388955:_____/03:54020241 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Polarizability and Aqueous Solvation of the Sulfate Dianion.

Original language description

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 clearlyprefers interior over surface solvation, in accord with previous experimental evidence for large aqueous clusters.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

<a href="/en/project/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2003

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemical Physics Letters

ISSN

0009-2614

e-ISSN

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Volume of the periodical

367

Issue of the periodical within the volume

N/A

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

7

Pages from-to

704-710

UT code for WoS article

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EID of the result in the Scopus database

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