Charge Density Analysis of Triplet and Broken Symmetry States Relevant to Magnetic Coupling in Systems with Localized Spin Moments-Reference-Cited by-同舟云学术

Charge Density Analysis of Triplet and Broken Symmetry States Relevant to Magnetic Coupling in Systems with Localized Spin Moments

Published:2001-03-17 Issue:14 Volume:105 Page:3570-3577
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Chevreau H.¹,Moreira I. de P. R.¹,Silvi B.¹,Illas F.¹

Affiliation:

1. Departament de Química Física i Centre de Recerca en Química Teòrica, Universitat de Barcelona, C/Martí i Franquès 1, E−08028 Barcelona, Spain, and Laboratoire de Chimie Théorique, Université Pierre et Marie Curie, 4 Place Jussieu, 75252 Paris-Cedex 05

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp002453w

Reference89 articles.

1. Magnetic Molecular Materials

3. Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2−

4. Specific CI calculation of energy differences: Transition energies and bond energies

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