简介:Time-dependentdensity-functionaltheory(TDDFT)hasbeenappliedtocalculatetheelectronicstructureandsecond-ordernonlinearoptical(NLO)propertiesofsomeorganicmolecules.Thetwo-dimensional(2-D)chargetransfercharateristicsofcalculatedmoleculeswerestudiedandcomparedwithcorrespondingexperimentalresults.Allthetheoreticalresultsagreewellwiththemeasurement.For2-Dmoleculewithtwo-foldsymmetry,thedominantchargetransferisoff-diagonal,whileforthree-foldsymmetry2-Dmolecule,thedominantchargetransferisnotonlybetweenbranchesandcentralgroupbutalsoamongbranches.