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Theoretical study on pure organomagnetic conductors with model clusters

机译:具有模型簇的纯有机磁导体的理论研究

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摘要

Ab initio MO and hybrid-DFT calculations have been carried out by using model clusters; a [(NH3)(2)](n)(+n), for pure organic conductors and b [H2NO-(NH3)(2)](n)(+n) for pure organomagnetic conductors. The results have shown that these models are reliable for investigation of intrinsic electronic states of magnetic/conductive organic compounds in detail by quantum chemical methods. (C) 2003 Elsevier Science Ltd. All rights reserved. [References: 10]
机译:从头算MO和Hybrid-DFT计算已通过使用模型集群进行; a [(NH3)(2)](n)(+ n),用于纯有机导体; b [H2NO-(NH3)(2)](n)(+ n),用于纯有机磁导体。结果表明,这些模型对于通过量子化学方法详细研究磁性/导电有机化合物的固有电子态是可靠的。 (C)2003 Elsevier ScienceLtd。保留所有权利。 [参考:10]

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