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1、q2005ElsevierB.V.Allrightsreserved.TheoryandApplicationsofComputationalChemistry:TheFirstFortyYearsEditedbyC.Dykstraetal.47CHAPTER4ElectrodynamicsincomputationalchemistryLinlinZhao,ShengliZou,EncaiHaoandGeorgeC.SchatzDepartmentofChemistry,NorthwesternUniversity,Evanston
2、,IL60208-3113,USAAbstractThischapterisconcernedwiththeinteractionoflightwithparticlesthataresufficientlylargeinsizethatclassicalelectrodynamicscanbeusedtodescribetheopticalpropertiesoftheparticle.Mostofthereviewisconcernedwithmetalnanoparticles(silverandgold),wherethelin
3、earopticalproperties(extinction,absorption,scattering)arestronglydependentonparticlesize,shape,andlocaldielectricenvironment.Todescribesuchproblems,therehasbeenmuchrecentprogressintheuseofcomputationalelectro-dynamicsmethodsincludingthediscretedipoleapproximation,thefini
4、tedifferencetimedomainmethod,andothermethods,andwereviewrecentapplicationsofthesemethodsthathavebeenusedtointerprettheexperiments.ThereviewalsodescribesthedevelopmentofelectronicstructuremethodsfordescribingtheRamanspectraofmoleculesadsorbedonthesurfaceofthemetalparticl
5、es,includingmethodsthatexplicitlyincludetheelectricfieldsfromclassicalelectrodynamicscalculationsinthecalculationofRamanintensities.4.1INTRODUCTIONAnimportanttopicincomputationalchemistryistheinteractionofmoleculeswithelectromagneticfields.Thisinteractionleadstoanumberoff
6、amiliarprocesses,includinglightabsorption,emission,fluorescence,andscattering,allofwhichrefertothelinearinteractionofamoleculewiththefield,andtherearemanyimportantnon-linearinteractionsaswell.Inessentiallyallcomputationalchemistrystudiesoftheseprocesses,theelectromagnetic
7、fieldisassumedtobeperiodicintime,andconstantinspace,meaningthatthemoleculeisassumedtobesosmallcomparedtothewavelengthoflightthatspatialvariationofthefieldcanbeignored.WhilethisisanappropriateassumptionReferencespp.64–6548Chapter4forisolatedsmallmolecules,thespatialvariati
8、onofthefieldbecomescrucialinstudiesofnanoscalematerials,andunderthiscircumstance,classicalelectrodynamicsplaysa
