项目来源

德国科学基金(DFG)

项目主持人

MartinKaupp；

项目受资助机构

TechnischeUniversitätBerlin,InstitutfürChemie,ArbeitsgruppeTheoretischeChemie-Quantenchemie

项目编号

231703452

立项年度

2012

立项时间

未公开

项目级别

国家级

研究期限

未知 / 未知

受资助金额

未知

学科

InorganicMolecularChemistry-SynthesisandCharacterisation;TheoreticalChemistry:ElectronicStructure,Dynamics,Simulation

学科代码

未公开

基金类别

ResearchGrants

关键词

未公开

参与者

PaulJ.Low

参与机构

未公开

项目标书摘要：Thesuccessfullyvalidatedapproachesofthefirstfundingperiodforadeeperunderstandingofelectrontransferandspectroscopy(UV/vis/NIR,IR,EPR,Mössbauer,IMN)ofmixed-valencesystemsshallbeextendedandappliedtomorecomplexsystemsandquestions.Amongthemethodologicalextensions,improvedelectronic-structuremethods(gas-phasebenchmarks)andsolventmodels,inclusionofvibroniceffects,non-collinearcalculationsonspin-coupledsystems,extendedmethodsforthemanipulationofeffective-spinHamiltonians,improvedanalysesofEPRspectra,andMDsimulationswillbeimportant.Applicationswillbeextendedintheareasofmolecularelectronicsandmolecularmagnetism,bioinorganicchemistryandcatalysis.Conformationaleffectsonelectrontransferandspectroscopywillstillplayanimportantrole.

Application Abstract: Thesuccessfullyvalidatedapproachesofthefirstfundingperiodforadeeperunderstandingofelectrontransferandspectroscopy(UV/vis/NIR,IR,EPR,Mössbauer,IMN)ofmixed-valencesystemsshallbeextendedandappliedtomorecomplexsystemsandquestions.Amongthemethodologicalextensions,improvedelectronic-structuremethods(gas-phasebenchmarks)andsolventmodels,inclusionofvibroniceffects,non-collinearcalculationsonspin-coupledsystems,extendedmethodsforthemanipulationofeffective-spinHamiltonians,improvedanalysesofEPRspectra,andMDsimulationswillbeimportant.Applicationswillbeextendedintheareasofmolecularelectronicsandmolecularmagnetism,bioinorganicchemistryandcatalysis.Conformationaleffectsonelectrontransferandspectroscopywillstillplayanimportantrole.