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The study of actinide chemistry with multiconfigurational quantum chemical methods

✍ Scribed by Laura Gagliardi

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
119 KB
Volume
111
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The major contributions of BjΓΆrn Roos to actinide chemistry, both in terms of quantum chemical method development and applications, will be reviewed. The extension of the complete active space SCF method followed by second order perturbation theory (CASSCF/CASPT2) method to a relativistic regime will be discussed, together with some of the most significant applications, like the study of U~2~ and UO~2~. Β© 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3302–3306, 2011

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