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Importance of a multiconfigurational description for molecular junctions

机译:分子连接的多构型描述的重要性

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摘要

The importance of the multiconfigurational description of the junction electronic structure is investigated in quantum transport through molecular devices. Using an accurate wavefunction-based description of the low-energy spectroscopy, transport through a 2-electron/2-molecular orbital prototype is evaluated, covering lowly - H _2-like - to highly - O _2-like - correlated regimes. The contributions arising from the presence of competing singlet and triplet states in magnetic systems are analyzed. It is shown that the electronic conductivity provides a signature of the full multiplet energy spectrum, as well as of the multideterminant structure of wavefunctions.
机译:在通过分子器件的量子传输中,研究了结电子结构的多配置描述的重要性。使用基于波函数的低能光谱的精确描述,评估了通过2电子/ 2分子轨道原型的传输,涵盖了低-H _2类至高-O _2类相关状态。分析了磁性系统中竞争性单重态和三重态的存在所引起的贡献。结果表明,电子电导率提供了全多重能谱的特征,以及波函数的多决定性结构。

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