{"title":"Theory of Jahn-Teller interaction in metallocenes","authors":"R. Rai","doi":"10.1016/0378-4363(88)90083-6","DOIUrl":null,"url":null,"abstract":"<div><p>The <sup>3</sup>E<sub>2g</sub>(e<sup>3</sup><sub>2g</sub>a<sup>1</sup><sub>1g</sub>) ground state of chromocene is treated as a system consisting of two holes, one in the e<sub>2g</sub> and the other in the a<sub>1g</sub> orbital. By a suitable choice of the basis vectors the vibronic eigenvalue equations of this case are transformed into isomorphic forms to the corresponding equation for the one electron case. The method of canonical transformation and variational approach developed in part I therefore is applied to chromocene also. The variational wavefunctions and energies are used to explain the EPR and Raman spectroscopy results on the complex.</p></div>","PeriodicalId":101023,"journal":{"name":"Physica B+C","volume":"150 3","pages":"Pages 419-422"},"PeriodicalIF":0.0000,"publicationDate":"1988-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-4363(88)90083-6","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B+C","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0378436388900836","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The 3E2g(e32ga11g) ground state of chromocene is treated as a system consisting of two holes, one in the e2g and the other in the a1g orbital. By a suitable choice of the basis vectors the vibronic eigenvalue equations of this case are transformed into isomorphic forms to the corresponding equation for the one electron case. The method of canonical transformation and variational approach developed in part I therefore is applied to chromocene also. The variational wavefunctions and energies are used to explain the EPR and Raman spectroscopy results on the complex.
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