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Embedded Cluster Models for Reactivity of the Hydrated Electron

โœ Scribed by Uhlig, Frank; Jungwirth, Pavel


Book ID
121435339
Publisher
Oldenbourg Wissenschaftsverlag
Year
2013
Tongue
German
Weight
367 KB
Volume
227
Category
Article
ISSN
0942-9352

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โœ S. Ray ๐Ÿ“‚ Article ๐Ÿ“… 1971 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 363 KB

A tetrahedron is aaumed with a Hz0 molecuk at the center and four effcctiw dipoles at ihe corners, reprcscnting the four marest neighbor Hz0 molecules plus accumulating effects on them from the polar mtiium of water. Ab initio SCF cllcuhtions are carried out for Hz0 and &O-in the system dcsaibal. T