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1INTRODUCTIONInrecentyears,agreatnumberofachievementshavebeenacquiredforthemoleculeswithcage-likestructures,suchasfullerenesandpolyhedralhydro-carbon.Pentaprismane,firstlysynthesizedbyEaton,OrandBranca[1]in1981,isatypicalpolyhedralhy-drocarbon.Owingtoitssymmetricalandstrainedstructure,manystudiesincludingMM2andMM3molecularmechanicscalculations[2,,semi-empiri-3]calMNDOandAM1molecularorbitalcalcula-tions[4],abinitioHFcalculations[5~7]andDFTcal-culation[8]havebeencarriedoutonit.Recen… 相似文献