Electronic Structures of Square Planar Coordinated Transition Metal Ions in Compounds with Gillespite Structure-中国期刊网

摘要 ElectronicstructuresofsquareplanarcoordinatedtransitionmetalionsinBaCuSi4O10andCaCrSi4O10areinvestigatedusingtheligand-fieldtheory(LFT),angularoverlapmodel(AOM)anditerativeextendedHueckelmolecularorbitaltheory(IET).Theelectronicenergylevelsofthenaturalmineraldioptasearealsoinvestigated,inwhichtheCu^2+ionsoccupythesitesofpseudoD4hsymmetry,BothLFTandAOMpredictthatthecrystal-fieldlevelsoftransitionmetalionsinthesecompoundsfollowsuchanorderthatE(2B1g)

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Electronic Structures of Square Planar Coordinated Transition Metal Ions in Compounds with Gillespite Structure

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Electronic Structures of Square Planar Coordinated Transition Metal Ions in Compounds with Gillespite Structure

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