量子化学_南京大学中国大学mooc章节课后测试答案期末考试题库2024年.docxVIP

量子化学_南京大学中国大学mooc章节课后测试答案期末考试题库2024年

WhichofthefollowingstatementsaboutDFTisnotcorrect?

答案:ThecomputationalscalingofDFTishigherthanthatoftheHFmethod.

WhichofthefollowingstatementsaboutM?ller–Plesset(MP)perturbationtheoryisnotcorrect?

答案:MPmethodsturncatedatanyorderarevariational.

Whichofthefollowingstatementsaboutcoupledcluster(CC)methodisnotcorrect?

答案:TheCCmethodisvariational.

WhichofthefollowingstatementsisnotTrue?

答案:Areactionintermediateisaglobalminimumonthepotentialenergysurface.

Whichofthefollowingmethodsisnotbasedonthewavefunctions?

答案:DFT

Whichofthefollowingmethodsisnotsize-consistent?

答案:CISD

Whichofthefollowingmethodsisvariational?

答案:FullCI

Whatisthenumberofbasisfunctionsinaminimalbasissetfor【图片】?

答案:9

WhichofthefollowingstatementsaboutHückelmolecularorbitalsisnotTrue?

答案:isapositivevalue.

WhichofthefollowingstatementsaboutlocalizedmolecularorbitalsisnotTrue?

答案:Thephoto-electronspectroscopycanbeexplainedbytheenergylevelsoflocalmolecularorbitals.

Supposingthatthesixfluorineatomsof【图片】liealongthex-,y-andz-axes,whichdorbitalswillbeusedtoconstructthehybridorbitals?

答案:and

Whatarethehybridorbitalsforbenzene?

答案:orbitals

Takingthex-axisasthebondaxis,whatkindofmolecularorbitalswilltwo【图片】orbitalsform?

答案:orbitals.

WhichofthefollowingstatementsaboutdiatomicmoleculesisnotTrue?

答案:andarethe”good”quantumnumbersfordiatomicmolecules,whichmeansthatandcommutewiththeHamiltonianfordiatomicmolecules.

Whichofthefollowingstatementsaboutthevalence-bondtreatmentof【图片】isnotcorrect?

答案:Thetrialwavefunctionis.

WhichofthefollowingstatementsabouthydrogenmoleculesisnotTure?

答案:ThepureelectronicHamiltonianis.

Whichofthefollowingstatementsaboutthe【图片】isnotTrue?

答案:TheSchr?dingerequationcannotbesolvedanalytically.