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首页> 外文期刊>The Journal of Chemical Physics >Charge-induced spin alignment in diradical donor molecules:Numerical calculations of correlated many-electron-spin systems
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Charge-induced spin alignment in diradical donor molecules:Numerical calculations of correlated many-electron-spin systems

机译：双自由基供体分子中电荷诱导的自旋排列：相关多电子自旋系统的数值计算

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摘要

The mechanism of charge-induced high spin is studied in pi-conjugated molecules by means of a model-Hamiltonian approach.Intersite Coulomb interactions are taken into account in a pi-conjugated moiety,which is coupled with two localized spins through exchange interactions.We clarify spin alignment in neutral and oxidized states by exact numerical calculations including all the correlation effects.In thianthrene-based molecules,one-electron oxidation induces strong ferromagnetic correlation between the localized spins irrespective of the spin alignment in the neutral state.The localized spins are coupled to the delocalized hole spin ferromagnetically,leading to a high-spin state in the oxidized molecule.Our calculations on structural dependence and effective exchange interaction are consistent with the recent experiment of thianthrene bis(nitronyl nitroxide).By comparing the thianthrene-based molecule with the anthracene-based one,we clarify the role of superexchange interactions via the sulfur atoms.
机译：通过模型-哈密顿方法研究了π共轭分子中电荷诱导的高自旋机制.π共轭部分考虑了位点库仑相互作用，并通过交换相互作用与两个局部自旋耦合。通过精确的数值计算（包括所有相关效应）来阐明中性和氧化态下的自旋取向。在蒽环类分子中，无论中性态下的自旋取向如何，单电子氧化都会在局部自旋之间引起强铁磁相关性。耦合到离域的空穴铁磁自旋，导致被氧化的分子处于高自旋状态。我们对结构依赖性和有效交换相互作用的计算与最近的噻吩双（亚硝酰基硝化氮）实验一致。通过比较基于噻吩的分子与基于蒽的化合物一起，我们阐明了通过e硫原子。

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