Electron transfer in environmental systems a frontier for theoretical chemistry

《Electron transfer in environmental systems a frontier for theoretical chemistry 》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。

1、TheorChemAcc(2006)116:124136DOI10.1007/s00214-005-0016-xREGULARARTICLEKevinM.Rosso·MichelDupuisElectrontransferinenvironmentalsystems:afrontierfortheoreticalchemistryReceived:31March2005/Accepted:30August2005/Publishedonline:19October2005©Springer-Verlag2005AbstractTheadvancesinunderstand

2、ingthekineticbehaviorsolutionofmetaloxideminerals[6,7].Inadditiontotheofcertainenvironmentalelectrontransfer(ET)systemsarevastarrayofnaturalETprocesses,wehavemanyimpor-presented.EmphasisisplacedonthehomogeneousETchem-tantman-madeenvironmentalchallengesinwhichETratesistryoftransitionmetals

3、,particularlytheFeII/IIIsystem,inareindirectcontrolofthefateofanthropogeniccontami-variousrelevantforms.InthecontextofmodernETtheory,nants.Examplesinthiscategoryincludetheimmobilizationweexaminetheutilityofcomputationalchemistrymethodsandrecoveryofredox-activetoxicmetalsandradionuclidesfo

4、rthecalculationofETquantitiessuchasthereorganization[811],andthereductive/oxidativedegradationoforganicenergyandelectroniccouplingmatrixelement.Wediscusssolventsandpesticides[1216].Owingtothelackofabet-successfulapplicationofthemethodstotopicsofhomoge-terdescriptor,werefertothecollectivec

5、ornucopiaofpossi-neousoxidationofdissolvedmetalionsbymolecularoxy-blenaturalandcontaminantETsystemsinnaturalwatersasgeninaqueoussolution,aswellasthepredictionofelectronenvironmentalETsystems.mobilityinsolidphaseironoxidecrystals.TheexamplesGiventheimportanceofenvironmentalETsystems,itisil

6、lustratethesignificantpotentialformanymoreadvancesinsurprisingthatverylittlequantitativeinformationisknownunderstandingenvironmentalETsystemsthroughthecom-aboutthematafundamentallevel,evenforthemostcentralbinationofETtheoryandcomputationalchemistry.ones.ThescientificlineageofmodernETtheorys

7、temsfromafewidentifiablestartingpoints,withgreatforwardadvancesKeywordsElectrontransfer·Iron·Manganese·Polaron·occurringwaybackfrom1950s[1720].Thus,formorethanElectroniccouplingmatrixelement·Reorganizationenergy50years,therehavebeenonlyafewinstancesinwhichbasicETtheo