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Actinide chemistry in solution, quantum chemical methods and models
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
2006 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 115, no 2-3, 145-160 p.Article in journal (Refereed) Published
Abstract [en]

Theoretical modeling of actinide complexes requires access to structural parameters, information on electronic, vibration and rotation energy levels and thermodynamics properties. This article presents a critical review of theoretical studies of actinide chemistry in gas-phase and in solution and a comparison with experimental data in order to assess the applicability and accuracy by which various electronic structure theories can predict the required quantities. The quality of the basis set, the importance of electron correlation, the description of solute-solvent interactions is discussed in some detail.

Place, publisher, year, edition, pages
2006. Vol. 115, no 2-3, 145-160 p.
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-37664DOI: 10.1007/s00214-005-0051-7ISI: 000235887500008ScopusID: 2-s2.0-33644804076OAI: diva2:434697
Available from: 2011-08-16 Created: 2011-08-16 Last updated: 2011-08-16Bibliographically approved

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Macak, PeterGrenthe, Ingmar
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