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How Can Uranium Ions (U + , U 2+ ) Activate the OH Bond of Water in the Gas Phase?
Author(s) -
del Carmen Michelini Maria,
Russo Nino,
Sicilia Emilia
Publication year - 2006
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200501931
Subject(s) - uranium , gas phase , density functional theory , maxima and minima , ion , chemistry , computational chemistry , computer science , physics , nuclear physics , organic chemistry , mathematics , mathematical analysis
Intermediates in theory and experiment : Different approaches of the density functional theory were used to obtain a close description of the reaction mechanisms of the title reactions. They supplied the minima 1 – 3 for U + and 4 – 6 for U 2+ . The theoretical results are compared with experimental data.