Multiconfiguration Dirac−Hartree−Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin−Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+ and U5+-Reference-Cited by-同舟云学术

Multiconfiguration Dirac−Hartree−Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin−Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+ and U5+

Published:2009-07-14 Issue:43 Volume:113 Page:11509-11516
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Weigand Anna¹,Cao Xiaoyan¹,Vallet Valérie¹,Flament Jean-Pierre¹,Dolg Michael¹

Affiliation:

1. Institut für Theoretische Chemie, Universität zu Köln, Greinstrasse 4, D-50939 Köln, Germany, and Université Lille1 − Sciences et Technologies, Laboratoire PhLAM, CNRS UMR 8523, CERLA, CNRS FR 2416, Bât. P5, F-59655 Villeneuve d’Ascq Cedex, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp902693b

Reference39 articles.

1. The electronic structure of actinide-containing molecules: a challenge to applied quantum chemistry

2. Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)

3. Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems

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