The study of actinide chemistry with multiconfigurational quantum chemical methods

Laura Gagliardi

doi:10.1002/qua.22992

The study of actinide chemistry with multiconfigurational quantum chemical methods

Laura Gagliardi

Chemistry (Twin Cities)

Research output: Contribution to journal › Review article › peer-review

15 Scopus citations

Abstract

The major contributions of Björn 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 U₂ and UO₂.

Original language	English (US)
Pages (from-to)	3302-3306
Number of pages	5
Journal	International Journal of Quantum Chemistry
Volume	111
Issue number	13
DOIs	https://doi.org/10.1002/qua.22992
State	Published - Nov 5 2011

Keywords

actinide chemistry
multiconfigurational quantum chemistry
uranium

Publisher link

10.1002/qua.22992

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abstract = "The major contributions of Bj{\"o}rn 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 U2 and UO2.",

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The study of actinide chemistry with multiconfigurational quantum chemical methods

Abstract

Keywords

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