The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems-Reference-Cited by-同舟云学术

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The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

Published:2008-05-28 Issue:20 Volume:128 Page:204109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Malmqvist Per Åke,Pierloot Kristine,Shahi Abdul Rehaman Moughal,Cramer Christopher J.,Gagliardi Laura

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.2920188

Reference68 articles.

1. Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

2. The Electronic Spectrum of the UO2 Molecule

3. A very short uranium–uranium bond: The predicted metastable U22+

4. The Coordination of Uranyl in Water: A Combined Quantum Chemical and Molecular Simulation Study

5. Prediction of new inorganic molecules with quantum chemical methods

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