Direct theoreticalab initiocalculations in exchange coupled copper(II) dimers: Influence of the choice of the atomic basis set on the singlet–triplet splitting in modeled and real copper dimers-Reference-Cited by-同舟云学术

Direct theoreticalab initiocalculations in exchange coupled copper(II) dimers: Influence of the choice of the atomic basis set on the singlet–triplet splitting in modeled and real copper dimers

Published:1985-06 Issue:11 Volume:82 Page:5048-5052
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

de Loth Philippe,Daudey Jean‐Pierre,Astheimer Harald,Walz Leonhard,Haase Wolfgang

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.448626

Reference15 articles.

1. Ab initio direct calculation of the singlet-triplet separation in cupric acetate hydrate dimer

2. Magnetic exchange in transition metal complexes. 12. Calculation of cluster exchange coupling constants with the X.alpha.-scattered wave method

3. Theory of Magnetic Exchange Interactions:Exchange in Insulators and Semiconductors

4. Cancellations Occurring in the Calculation of Transition Energies by a Perturbation Development of Configuration Interaction Matrices

5. Ab initio direct calculation of the singlet-triplet splitting in a .mu.-oxalato copper(II) binuclear complex

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