简介：Acombinedmethodofdensityfunctionaltheory(DFT)andstatisticsintegralequation(SIE)forthedeterminationoftheporesizedistribution(PSD)isdevelopedbasedontheexperimentaladsorptiondataofnitrogenonactivatedmesocarbonmicrobead(AMCMB)at77K.TheporesofAMCMBaredescribedasslit-shapedwithPSD.BasedonthePSD,methaneadsorptionandphasebehaviorarestudiedbytheDFTmethod.BothnitrogenandmethanemoleculesaremodeledasLennard-Jonessphericalmolecules,andthewell-knownSteele's10-4-3potentialisusedtorepresenttheinteractionbetweenthefluidmoleculeandthesolidwall.InordertotestthecombinedmethodandthePSDmodel,theIntelligentGravimetricAnalyzer(IGA-003)wasusedtomeasuretheadsorptionofmethaneontheAMCMB.TheDFTresultsareingoodagreementwiththeexperimentaldata.Basedonthesefacts,wepredicttheadsorptionamountofmethane,whichcanreach32.3ωat299Kand4MPa.TheresultsindicatethattheAMCMBsareagoodcandidateforadsorptivestorageofmethaneandnaturalgas.Inaddition,thecapillarycondensationandhysteresisphenomenonofmethanearealsoobservedat74.05K.

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.

简介：Thegeometricalstructuresof2-(2-hydroxyphenyl)pyridine(PP)anditsprotonationstateswereoptimizedbymeansoftheB3LYP/6-31G(d)method.Foralltheselectedsystems,theexistenceofH-bondisinfavorofthestabilityofthesystems.Onthebasisoftheoptimizedgeometricalstructures,theirelectronicspectrumpropertieswerestudiedbytime-dependentdensityfunctionaltheory(TD-DFT)methosdviaahybridfunctionofB3LYPand6-31G(d)basisset.TheTD-DFTcalculationresultpredictstheabsorptionspectrumofPPat324nm(3.82eV),whichisinverygoodagreementwiththeexperimentalvalueof322nm(3.85eV)determinedinsolventchloroform.TheabsorptionspectraofthetwoprotonationstatesbothexertaredshiftinvariouspHmedia.

简介：AbinitiomolecularorbitalcalculationsofdoublynegativechargedB16H162-(D2)andneutralB16H16(Td)havebeendoneattheHF/6-31Glevel.TheyarepredictedtobechemicallyandkineticallystablebyvibrationalanalysesontheirrespectiveenergyhypersurfaceoftheHF/6-31Glevel.ThegeometricalstructureofthespeciesB16H1622-(D2)wasdiscussed.