雨课堂学堂在线学堂云量子化学 南京单元测试考核答案

注：不含主观题第1题单选题(1分)Whichofthefollowingphenomenadoesnotrepresentthewavepropertyofthelight?()AInterferenceoflight.BPolarizationoflight.CDiffractionoflight.DPhotoelectriceffect.第2题单选题(1分)WhyisPlanckknownasthefatherofquantummechanics?()AFindthephenomenonofradiationfromheatedobjects.BProposetheconceptofphoton.CProposethediscontinuityofradiationenergy.DFoundthematrixmechanics.第3题单选题(1分)CalculatethefirstlineofthehydrogenatomintheLymanSeries()usingRydbergformula(convertittowavelength)()A121.6nmB91.2nmC364.7nmD656.5nm第4题单选题(1分)Whichofthefollowingisnottrueforhydrogenatom?()AThefrequencyofthelinesversusislinearinhydrogenatomspectrum.BAsthelinescomecloserandcloser.CThewavelengthofthelinesversus

islinearinhydrogenatomspectrum.DLinesbelongtothesameseriesinhydrogenabsorptionspectrumhavethesameinitialstate.第5题单选题(1分)Ifthekineticenergyofanelectronisincreasedby21%,whatisthepercentagechangeinitsdeBrogliewavelength?

()A21%B10%C5.2%D9.1%第6题单选题(1分)WhichofthefollowingstatementsisTrue?()AAccordingtoHeisenberg'suncertaintyPrinciple,wecannotknowanytwopropertiesofasystemsimultaneously.BIfweimproveourinstrumentsandexperimenttechnique,wecansimultaneouslydetectthepositionandvelocityofthemoleculefullerene

C​Ifthelifetime()ofanexcitedstateisveryshort,thepeakofspectrum()willbeverybroad.DDuetotheuncertaintyprinciple,itisimpossibletopredicttheevolutionofasystemwithtime.第7题单选题(1分)WhichofthefollowingstatementsisTrue?()ATheelectronhasastableorbitaroundthenucleus.BWhenanelectronrotatesaroundthenucleus,itradiateselectromagneticwavesduetotheconstantchangeofitsvelocity.C​Theenergyandtheangularmomentumofanelectronarequantized.DThemotionofanelectroncanbedescribedbyawavefunction.第8题单选题(1分)WhichofthefollowingareEinstein'shypothesesforexplainingthephotoelectriceffect?()ALightconsistsofindivisibleparticlescalledphotonswithenergyandmomentum.BTheenergyoflightisproportionaltothesquareoftheamplitude.C​,where

T

isthekineticenergyofexcitedelectronsonthesurfaceofmetal,and

W

istheworkfunctionofthemetal.DTheenergyofaphotonisproportionaltoitsfrequency.第9题单选题(1分)TheworkfunctionofverypureNais2.75eV,where1eV=1.602*10-19

J.WhatisthemaximumkineticenergyofphotoelectronsemittedfromNaexposedto200nmultravioletradiation?A2.75eVB3.45eVC5.50eVD6.20eV第10题判断题(1分)Thepositionandkineticenergyofanelectroncanbemeasuredsimultaneouslytoarbitraryprecision.

第11题判断题(1分)Theelectrondiffractionpatternofaluminumfoil

showsthatelectronscandisplaywavelikeproperties.第12题判断题(1分)AparticleofmassmovingwithavelocityhasadeBrogliewavelengthgivenby.()第13题判断题(1分)Athighfrequencies,Planck’sblackbodyformulacanbeapproximatedbytheRayleigh-Jeansformula.()第14题判断题(1分)Toexplainthephotoelectriceffect,Einsteinshowedthatthekineticenergyofanejectedelectronisequaltotheenergyoftheincidentphotonminustheminimumenergyrequiredtoremoveanelectronfromthesurfaceoftheparticularmetal.

第二章测试第1题单选题(1分)Whichofthefollowingisnotrequiredforafunctiontobewell-behavedwavefunction?()AItmustbearealfunction.BIthastobecontinuous.C​Ithastohavethesamevalueforanangularvariableαandforα+2π.DItmustnottendtoinfinity.第2题单选题(1分)WhichofthefollowingisnotthepropertyofHermitianoperators?()ATheeigenvaluesofaHermitianoperatorarereal.BTheeigenvectorsofaHermitianoperatorareorthogonal.CTheproductoftwoHermitianoperatorsmustbeHermitian.DThesumoftwoHermitianoperatorsmustbeHermitian.第3题单选题(1分)Ifthetwooperatorsandcommutewitheachother,whichofthefollowingstatementisnotTrue:()AOnecanchooseacommonsetoffunctions,thatareeigenfunctionsofand.BAnyeigenfunctionofrepresentsalsoaneigenfunctionof.CTheircorrespondingobservablequantitieshavesimultaneouslywell-definedvalues.D第4题单选题(1分)Whichofthefollowingstatementabouttime-independentSchrödingerequationisnottrue?()AAnysolutionofthisequationcorrespondstoaphysicallyacceptablestateofthesystem.BItissatisfiedbyawavefunctionthatisaneigenfunctionoftheHamiltonianofthesystem.CAneigenvaluemaycorrespondtoseverallinearlyindependenteigenfunctions.DEnergylevelsrepresenteigenvaluesofthisequation.第5题单选题(1分)Whichofthefollowingstatementabouttime-dependentSchrödingerequationisnottrue?()AItdescribestheevolutionintimeofanyquantumstate.BItallowstocalculatethetimederivativeofawavefunctionfromitsspatial-coordinatedependenceatafixedtime.CIfdoesnotdependontime,itssolutionreadsas.DIttakestheform:.第6题单选题(1分)WhichofthefollowingstatementisTrue?()Aisaneigenvalueofthepositionoperator.BisaneigenfunctionofthepositionoperatorCThepositionoperatorisalinearoperator.DTheoperatorisalinearoperator.第7题单选题(1分)WhichofthefollowingstatementisnotTrue?()ATheproductoftwolinearoperatorsisalinearoperator.BThesumoftwolinearoperatorsisalinearoperator.C​ThesumoftwoHermitianoperatorsisanHermitianoperator.DTheproductoftwoHermitianoperatorsisanHermitianoperator.第8题单选题(1分)WhichofthefollowingstatementisTrue?()ATwolinearlyindependenteigenfunctionsofthesameHamiltonianisalwaysorthogonaltoeachother.BAlinearcombinationoftwosolutionstothetime-dependentSchrödingerequationmustbeasolutionofthisequation.C​Alinearcombinationoftwosolutionstothetime-independentSchrödingerequationmustbeasolutionofthisequation.DEverylinearcombinationofeigenfunctionsoftheHamiltonianisaneigenfunctionoftheHamiltonianoperator.第9题单选题(1分)Whichofthefollowingpairsoffunctionsareorthogonalontheinterval[-1,1]?()A.BC​.D.第10题单选题(1分)Evaluatethecommutatorfor,.()ABCD第11题判断题(1分)Iff₁andf₂areeigenfunctionsof

，thenc₁f₁+c₂f₂mustbeaneigenfunctionof,wherec₁andc₂areconstants.()第12题判断题(1分)Ifwemeasurethepropertywhenthesystem’sstatefunctionisnotaneigenfunctionof,thenwecangetaresultthatisnotaneigenvalueof.()第三章测试第1题单选题(1分)Foraparticleinabox,whichofthefollowingstatementisTrue?()AThewavelengthoftheabsorptiontransitionfromquantumnumbernton+1increasesasthevalueofthequantumnumbernincreases.BThegroundstatehasaquantumnumbern=0.CThestationary-statewavefunctionsarediscontinuousatcertainpoints.DThemaximunprobabilitydensityforeverystationary-statewavefunctionisatthecenterofthebox.第2题单选题(1分)Fortheenergyeigenvaluesandeigenfunctionsofaparticleinabox,whichofthefollowingstatementisnottrue?()ATheenergyeigenvaluesaredoublydegeneratebecausetheboxissymmetric.BTheeigenfunctionsareorthogonal.CIncreasingboxlengthresultsinlowerenergylevelsandsmallerdistancebetweenthem.DTheenergylevelsofaheavierparticlearelowerthanthosecorrespondingtoalighterparticle.第3题单选题(1分)Ifstandsforthekineticenergyoftheparticleencounteringarectangularbarrierofheight,inclassicalmechanics,theparticlewillgothroughthebarrier.Whatwillhappeninquantummechanicsif?()ATheparticlewillbepartiallyreflected.BTheparticlewillbetotallyreflected.CTheparticlewillstayatthebarrier.DThesameasclassicalmechanics.第4题单选题(1分)WhichofthefollowingistheHamiltonianoperatorcorrespondingtothethemotionofmasscenterofthetwo-bodysystem?()A.B.C.D.第5题单选题(1分)Whichofthefollowingstatementaboutrigidrotatorisnotcorrect?(Jistherotationalquantumnumber.)()AItsenergylevelsareequidistantanddegenerate.BThedegeneracyoftheenergylevelcorrespondingtoJisequalto2J+1.CTherotationalenergyisproportionaltoJ(J+1)..DIfthemassoftherigidrotatordoubles,theseparationbetweentheenergylevelsdecreasesbythefactorof2.第6题单选题(1分)Whichofthefollowingformula(inSIunit)iscorrect?(standsforsquareoftheangularmomentumandissphericalharmonicfunction.)()ABCD第7题单选题(1分)Forthesphericalharmonicfunction,whatarethevaluesofquantumnumberslandm?()A.B.C.D.第8题单选题(1分)Forarigidrotator,whatisthedegeneracyofitsenergylevel?(J=0,1,2,...istherotationalquantumnumber.)()A.B.C​.D.第9题单选题(1分)Whichofthefollowingmoleculecanshowapureinfraredspectrum?()AH₂.BHCl.CN₂.DO₂.第10题单选题(1分)Applytheloweringoperatorthreetimesinsuccessionto,whichcanweobtainfunctionsthatareproportionalto?()A,andzero.BCD0第11题判断题(1分)Arigidrotatordoesnothavezero-pointenergy.()第12题判断题(1分)Fortheharmonicoscillator,thevibrationalground-statehas(nisthequantumnumber).()第13题判断题(1分)EachenergylevelofarigidrotatorwithgivenvaluesofJhasadegeneracyof(2J+1).()第四章测试第1题单选题(1分)Forhydrogen-likeatomicorbitals,whichofthefollowingquantumnumbersareallowed?()A1,2,-1.B2,-1,1.C2,1,-1.D-1,1,2.第2题单选题(1分)WhichofthefollowingistheelectronicHamiltonianforahydrogenatom?()ABCD第3题单选题(1分)SphericalpolarcoordinatesareusedtosolvetheSchrödingerequationforahydrogenatombecause()AtheLaplacianoperatorhasitssimplestforminsphericalpolarcoordinates.BCartesiancoordinateswouldgiveparticle-in-a-boxwavefunctions.CtheSchrödingerequationisthenseparableinto3ordinarydifferentialequations.DotherwisetheatomicorbitalswouldviolatethePauliexclusionprinciple.第4题单选题(1分)Forrealatomicorbitalswithquantumnumbersn,l,m,thetotalnumberofradialnodalsurfacesequals()ABCD第5题单选题(1分)Forthehydrogenatom,whichofthefollowingorbitalshasthelowestenergy?()A4sB4pC4dD3d第6题单选题(1分)Theionizationenergyforthegroundstatehydrogenatomis13.6eV.Theionizationenergyforthegroundstate

He+is?()A13.6eVB27.2eVC54.4eVD122.4eV第7题单选题(1分)Theaveragevalueofris,andthegraphsoftheradialdistributionfunctionareasfollows.Whichofthefollowingstatementisnottrue?()AThenumberofnodesinradialdistributionfunctionis.BForthegroundstateofthehydrogenatom,.C​2sorbitalisclosertothenucleusonaveragethan2porbital.DForr,itsaveragevalueisequaltoitsmostprobablevalue.第8题单选题(1分)ThefollowingisaneigenfunctionoftheHamiltonianforthehydrogenatom:WhichofthefollowingstatementaboutisTrue?()AThetermontheleft,uptoexponentialisthenormalizationconstant.BThishasanon-zerovalueatthenucleus.CForthisstate,and.DNoneoftheaboveistrue.第9题单选题(1分)Forahydrogenatom,whichofthefollowingtermdoesnotexist?()ABCD第10题单选题(1分)ABCD第11题判断题(1分)Forthehydrogenatom,andareeigenfunctionsofwithsameeigenvalues.()第12题判断题(1分)Inthen=1stateofahydrogenatom,theelectronmovesonacircularorbitwhoseradiusistheBohrradius.()第13题判断题(1分)ThefirstlineoftheLymanseries()foratomichydrogenisdoublet,duetothespin-orbitalcoupling.()第五章测试第1题单选题(1分)Whichofthefollowingstatementaboutvariationalmethodis

not

true?(

standsfortheHamiltonian,is

trialfunctionanddenotesthemeanvalueofenergy.)AItmeansminimizationoffunctional

BVariationalparametersareintroducedinthetrialfunctionand

becomesfunctionoftheseparameters.

CWeminimizeasfunctionofvariationalparameters.

DWesearchfortheglobalminimumof

asfunctionofvariationalparameters.第2题单选题(1分)CalculationsontheLiatomwiththreewell-behavedvariationalfunctionsgivethefollowingvaluesoftheenergies:-203.2eV,-192.0eV,and-201.2eV.Therefore,thetrueground-stateenergyofLimustbe()Anotmorethan-203.2eV.Bnotmorethan-192.0eV.Cnotlessthan-203.2eV.Dnotlessthan-192.0eV.第3题单选题(1分)Calculatetheground-stateenergyoftheparticleinaone-dimensionalboxoflength.Thetrialfunctionisfor.()ABCD第4题单选题(1分)WhichofthefollowingstatementaboutlinearvariationalprincipleisTrue?(Pmeansthenumberofbasisfunctionsinthevariationalfunction.)()AThetrialfunctionhastheform,wherearetheeigenfunctionsoftheHamiltonian,whileareunknowncoefficients.BTheapproximateeigenvaluesoftheHamiltonianarecomputedbydiagonalizationoftheHamiltonianmatrix:.CThenumberofintegralsneededincomputationisequalto.DThematrixisHermitiananditseigenvaluesarealwaysrealnumbers.第5题单选题(1分)Whichofthefollowingstatementaboutperturbationtheoryisnottrue?(isthezeroth-orderHamiltonian,istheperturbation,isthenth-ordercorrectionandisthenth-orderwavefunction.)()Aisaneigenfunctionof.BTocalculate,onedoesnotneed.CTocalculate,onehastoknow.DFromtheHermitiancharacterof,itfollowsthat.第6题单选题(1分)Whichofthefollowingformulaaboutintermediatenormalizationisnottrue?(isthezeroth-orderHamiltonian,istheperturbationandisthenth-orderwavefunction.)()AforBCforD第7题单选题(1分)Whichofthefollowingformulaaboutperturbationalapproachisnottrue?(isthenth-ordercorrectionandisthenth-orderwavefunction.)()A+=B+≥CD第8题单选题(1分)Findthetrueformulatocalculatethesecond-orderperturbationcorrectionenergy.()ABCD第9题单选题(1分)Whichofthefollowingsystemhasthefirst-ordercorrectionenergyequaltozero?()AAnanharmonicoscillator,whoseperturbationis

BAheliumatom,whoseperturbationis.CArigidrotatorwithadipolemomentinanelectricfieldofstrength,whoseperturbationis.DAhydrogenatom,whoseperturbationis.第10题单选题(1分)ForAnoscillatorgovernedbythepotentialWhichoneisusuallychosenaszero-orderHamiltonian?()ABCD第11题判断题(1分)IfweapplythevariationalmethodtoaHeliumatom,theground-stateenergyshouldbelessthantheexactvalue.()第12题判断题(1分)Inperturbationtheory,thefirst-orderwavefunctionisrequiredtocomputethefirst-orderenergy.()第六章测试第1题单选题(1分)Whichofthefollowingstatementsabouttheatomicunitisnottrue?()ATheatomicunitofmassis1amuwhichisone-twelfthofatom.BTheatomicunitofenergy,,iscalledhartree.CInatomicunits,theHamiltonianofahydrogenatomis-.DTheground-stateenergyofthehydrogenatomisHartrees.第2题单选题(1分)Thedeterminantalwavefunctionofaground-statelithiumatomisWhichofthefollowingstatementisnottrue?()Aisaproductofspaceandspinparts.Bisalinearcombinationofsixterms,eachofwhichisaproductofspaceandspinparts.Cisnormalized.D第3题单选题(1分)TheFockoperatordoesnotcontain:()Atheoperatorofthekineticenergiesoftheelectrons.Btheoperatoroftheelectrostaticattractionoftheelectronpairswiththenuclei.CtheCoulomboperatoroftherepulsionofapoint-likeelectronwiththechargedensitydistributionofallelectrons.Dtheelectrostaticattractionsbetweenelectronsandthenucleus.第4题单选题(1分)WhichofthefollowingstatementsabouttheHForbitalenergyistrue?()AThetotalHFelectronicenergyisequaltothesumofenergiesofalltheoccupiedspinorbitals.BTheHForbitalenergyisequaltotheexpectationvalueoftheFockoperatorwiththecorrespondingspinorbital.CTheHForbitalenergyisthesumoftheenergiesoftheelectronsthatoccupythecorrespondingspatialorbital.DTheHForbitalenergyisequaltotheaveragevalueoftheelectronicenergiesofthesystem.第5题单选题(1分)WhichofthefollowingstatementsabouttheHartree-Fockmethodistrue?()AThetotalwavefunctionisaslaterdeterminantofone-electronspatialorbitals.BThetotalwavefunctionisaproductofone-electronspinorbitals.CThegroundstateenergyisobtainedbyvariationalmethod.DThegroundstateenergyisobtainedbysolvingtheexactSchrödingerequationofthesystem.第6题单选题(1分)ThecalculationofalithiumatomwithHFmethodgivestheorbitalenergies-67.4162eVfor1sorbitalsand-5.3269eVfor2sorbitals.Whichofthefollowingistheionizationenergyoftheground-stateLi?()A67.4162eVB5.3269eVC72.7431eVD62.0893eV第7题单选题(1分)UsetheSlater-Condonrulestodeterminewhichofthefollowingformulasiszero.()A,whereanddifferbytwospin-orbitals.B,whereanddifferbyonespin-orbital.C,whereanddifferbyonespin-orbital.D,whereanddifferbytwospin-orbitals.第8题单选题(1分)UsingtheSlater-Condonrules,writedowntheenergyofthedeterminantdirectlywiththefollowingnotations,,,.()ABCD第9题单选题(1分)Fortheelectronicconfiguration,whichofthefollowingtermshasthelowestenergy?()ABCD第10题单选题(1分)Consideringthespin-orbitalcoupling,whatisthedegeneracyoftheterm?()ABCD第11题判断题(1分)第12题判断题(1分)ThetotalenergyoftheHartree-Fock()determinantisnotequaltothesumoftheHForbitalenergies.()第13题判断题(1分)IntheKoopman’stheorem,electronaffinityforaddinganelectrontothevirtualspinorbitalisjustthenegativeoftheorbitalenergy.()第七章测试第1题单选题(1分)WhichofthefollowingstatementsabouttheBorn-Oppenheimerapproximationisnotaccurate?()AThetruemolecularwavefunctionisapproximatedas.BThetotalenergyofamoleculeisthesumoftheelectronicenergy(includingnuclearrepulsion)andthenuclearenergyEwhichisfoundbysolvingthenuclearSchrödingerequation.CWecanusetheBorn-Oppenheimerapproximationbecausetheelectronsaremuchlighterthannuclei.DPotentialenergysurfaceisobtainedbysolvingtheelectronicSchrödingerequation.第2题单选题(1分)Whichofthefollowingstatementsaboutthe

H2+isnotTrue?()ATheelectronicHamiltonianis.BTheSchrödingerequationcannotbesolvedanalytically.CTheapproximategroundsatewavefunctionis.DItisastablespecies.第3题单选题(1分)ABCD第4题单选题(1分)WhichofthefollowingstatementsaboutdiatomicmoleculesisnotTrue?()Aandarethe”good”quantumnumbersfordiatomicmolecules,whichmeansthatandcommutewiththeHamiltonianfordiatomicmolecules.BForaparticularsetofand,themoleculartermsymbolisrepresentedby.CThemoleculartermsymbolsforarethesameasthatfor.DLandSarethe”good”quantumnumbersfordiatomicmolecules,whichmeansthatandcommutewiththeHamiltonianfordiatomicmolecules.第5题单选题(1分)Takingthex-axisasthebondaxis,whatkindofmolecularorbitalswilltwoorbitalsform?()Aorbitals.Borbitals.Corbitals.DTheycan'tformmolecularorbitals.第6题单选题(1分)Whatarethehybridorbitalsforbenzene?()AsporbitalsBsp2orbitalsCsp3orbitalsDd2sp3orbitals第7题单选题(1分)SupposingthatthesixfluorineatomsofSF6liealongthex-,y-andz-axes,whichdorbitalswillbeusedtoconstructthehybridorbitals?()AandBandCandDand第8题单选题(1分)WhichofthefollowingstatementsaboutlocalizedmolecularorbitalsisnotTrue?()AIftheHFwavefunctionisbuiltfromlocalmolecularorbitals,theHFenergyandthetotalelectrondensityareidenticaltothosefromthecanonicalmolecularorbitals.BThephoto-electronspectroscopycanbeexplainedbytheenergylevelsoflocalmolecularorbitals.CLocalmolecularorbitalsforeachC-Hbondindifferentalkanesareverysimilar.DInmethane,eachlocalmolecularorbitalcanbetakenastheoverlapofahybridorbitalandahydrogenatomicorbital.第9题单选题(1分)Whataretheπ-bondordersforthegroundstate?()ABCD第10题判断题(1分)ThemoleculartermsymbolforthegroundstateofO₂is.()第11题判断题(1分)第八章测试第1题单选题(1分)Whichofthefollowingstatementsis

not

correct?()ATospeedupmolecularintegralevaluation,wecanuseGaussian-typefunctionsinsteadofSTOsfortheatomicorbitals.BTherearesixd-typeCartesianGaussianfunctions.CToaccuratelyrepresentanAO,wecanusealinearcombinationofseveralGaussianfunctions.DTheGaussian-typefunctionsandSlater-typefunctionsdifferinbothradialpartsandangularparts.第2题单选题(1分)Whichofthefollowingstatementsis

not

correct?()AAminimumbasissetconsistsofoneSTOforeachinner-shellandvalence-shellAOofeachatom.BAdouble-zetabasissetisobtainedbyreplacingeachSTOofaminimalbasissetbytwoSTOsthatdifferintheirorbitalexponents.CAsplitvalencebasissetisobtainedbyreplacingeachSTOofaminimalbasissetbytwoSTOsthatdifferintheirorbitalexponents.DAtriple-zetabasissetreplaceseachSTOofaminimalbasissetbythreeSTOsthatdifferintheirorbitalexponents.第3题单选题(1分)Whatisthenumberofbasisfunctionsinaminimalbasissetfor

?()A7B8C9D10第4题单选题(1分)Whichofthefollowingstatementsis

not

True?()AAOsaredistortedinshapeandhavetheircentersofchargeshiftuponmoleculeformation.BToallowpolarization,wecanaddbasisfunctionswhosequantumnumbersarethesameasthemaximumofthevalenceshelloftheground-stateatom.CAdiffusionfunctionhasaverysmallorbitalexponent.DOnecanadddiffusionfunctionstoimprovethecomputationalaccuracyforanions.第5题单选题(1分)WhichofthefollowingmoleculeshasthesameenergyattheHF/6-31G*andHF/6-31G**levels?()ABCD第6题单