期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 6, 期 10, 页码 3092-3101出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct100329n
关键词
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资金
- HPC-EUROPA2 project [228398]
- Spanish Ministry of Science and Innovation [CTQ2008-06644-C02-01]
- Generalitat de Catalunya [2009SGR462]
- Agence Nationale de la Recherche (ANR) [TEMAMA ANR-09-BLAN-0195-01]
- ICREA Funding Source: Custom
The antisymmetric magnetic interaction is studied using correlated wave-function-based calculations in oxo-bridged copper bimetallic complexes. All of the anisotropic multispin Hamiltonian parameters are extracted using spin orbit state interaction and effective Hamiltonian theory. It is shown that the methodology is accurate enough to calculate the antisymmetric terms, while the small symmetric anisotropic interactions require more sophisticated calculations. The origin of the antisymmetric anisotropy is analyzed, and the effect of geometrical deformations is addressed.
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