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Hydration of the ions Al3+ and Cu2+. An ab initio SCF study

✍ Scribed by H. Veillard; J. Demuynck; A. Veillard

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 508 KB
Volume: 33
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)80141-2

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✦ Synopsis

Ah initlo calculations are reported For the systems .ti(H20)~' and Cu(H~0)z' with n up to 7. Tine cdcul2ted binding ene&s increase monotically up 10 ,I = 6, v&h equal binding energ& for IL = 6 2nd 7 foi Z& Al"'cation. AR estimate of the enihalpy of hydration of M3' _ IS given, based on model calcuhtions wit'n one or two voter moleculrs from the ECOIK! soivation sh&. An SN1 f$issociziive) mecknijm fo: the exchzn~~ of the \Vztei IX&W~S from tk iii% hydrstion Phil!: of Ai3+ appears energeticzily favorable if the leaving moiecule remtis in the second hydration shell.

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