反磁性双核过渡金属化合物:trans[(eta5-C5H5)Fe(CO)2]中的hartre- fock(HF)图的有效性

IF 1.8 4区物理与天体物理 Q4 CHEMISTRY, PHYSICAL

Zeitschrift Fur Naturforschung Section A-A Journal of Physical Sciences Pub Date : 1982-01-01 DOI:10.1515/zna-1982-0307

M. Bohm

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引用次数: 0

摘要

用半经验INDO方法研究了双核铁配合物1的Thouless不稳定条件。研究了限制Hartree-Fock (HF)波函数对轨道的单重态、非单重态和复变态的行为。证明了在抗磁性封闭壳基态附近存在自旋解耦解。讨论了各种轨道波动的相关过程(角与左右)的性质。

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The Validity of the Hartree-fock(HF) Picture in Diamagnetic Binuclear transition Metal compounds:trans[(eta5-C5H5)Fe(CO)2]2

The Thouless instability conditions in the binuclear iron complex 1 have been investigated by means of a semiempirical INDO approach. The behaviour of the restricted Hartree-Fock (HF) wave function with respect to singlet, non-singlet and complex variations of the orbitals is studied. The existence of a spin decoupled solution near the diamagnetic closed shell groundstate is demonstrated. The nature of the correlation processes (angular vs left-right) for the various orbital fluctuations is discussed.

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来源期刊

Zeitschrift Fur Naturforschung Section A-A Journal of Physical Sciences 物理-物理：综合

CiteScore

3.00

自引率

5.60%

发文量

审稿时长

3.3 months

期刊介绍： A Journal of Physical Sciences: Zeitschrift für Naturforschung A (ZNA) is an international scientific journal which publishes original research papers from all areas of experimental and theoretical physics. Authors are encouraged to pay particular attention to a clear exposition of their respective subject, addressing a wide readership. In accordance with the name of our journal, which means “Journal for Natural Sciences”, manuscripts submitted to ZNA should have a tangible connection to actual physical phenomena. In particular, we welcome experiment-oriented contributions.