{"title":"The Validity of the Hartree-fock(HF) Picture in Diamagnetic Binuclear transition Metal compounds:trans[(eta5-C5H5)Fe(CO)2]2","authors":"M. Bohm","doi":"10.1515/zna-1982-0307","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":54395,"journal":{"name":"Zeitschrift Fur Naturforschung Section A-A Journal of Physical Sciences","volume":"33 1","pages":""},"PeriodicalIF":1.8000,"publicationDate":"1982-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Zeitschrift Fur Naturforschung Section A-A Journal of Physical Sciences","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1515/zna-1982-0307","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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.
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.
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