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中国物理学会期刊

吡嗪桥接混合价二聚体中的光吸收

CSTR: 32037.14.aps.40.862

OPTICAL ABSORPTION OF THE PYRAZINE-BRIDGED MIXED-VALENCE DIMER

CSTR: 32037.14.aps.40.862
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  • 本文提出一个包括吡嗪环内部结构的多模模型来研究吡嗪桥接含Ru混合价二聚体(即C-T离子)。在C-T离子中,两个Ru离子的4dxz电子轨道经过吡嗪环的π*轨道相互耦台,把这些轨道重新组合成键合(B)、非键合(N)和反键合(A)三种类型;构成三个多维势表面,而把有关的光吸收归于电子在相应的势表面之间的跃迁,所得的结果更接近实验事实。

     

    A many-mode model which contains the intra-structure of pyrazine ring is presented and applied to the Creutz-Taube ion, a pyrazi ne-bridged mixed-valence compound of ruth-enium. In C-T ion, two Ru4dxz obitals are coupled with one π* obital on the pyrazine bridged ligand. They form linear combination which we lable as bonding (B), nonbonding (N), and antibonding (A) combination. Three many-dimensional potential surfaces are constructed. And the optical absorptions are considered as corresponding to transition between related potential surfaces. The results are more close to experimental data.

     

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