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论文第50卷第9期2005年5月9a1+5b2*(,100084.*,E-mail:djk-dmp@tsinghua.edu.cn)(C4H4S)9a1+5b2,Hartree-FockC4H4S9a15b2,,.Hartree-FockElectronMomentumSpectroscopy,EMS(e,2e)[1~3].(e,2e).2070,,[1,3,4].,(),[1~3].,[1~4],,.,,,.,[5,6].9a1+5b2,Hartree-Fock(HF)(DFT),.,.,,.1,1.(e,2e),θ1=θ2=45°,E1=E2,φ=−30°~+30°,1200eV,,.Ar3p(FWHM)ΔE=1.2eV,Δp≈0.1a.u..≥98.0%.1(e,2e),.(e,2e),TDCS,3122d,dddTDCSEσΩΩ=(1)E0p0,E1E2,www.scichina.com861第50卷第9期2005年5月论文(θ1,φ1)dΩ1(θ2,φ2)dΩ2.(PWIA),TDCS-[1,3]862www.scichina.com()()22412mf02π,ppTDCSTGp=p(2)120,,ppp,;|Tm|2pp0p1p2,Mott,;|Gf(p)|2,|ψ(p)|2.(1)(2),TDCS|ψ(p)|2,.pφ(3)211011[(2cos)(2sinsin(/2))].ppppθθφ=−+21/2,φ,(e,2e).,φ,.244,C2v.,[6,7]182221212222222221212121112()(6)(4)(7)(8)(5)(9)(6)(10)(7)(2)(11)(3)(1)coreabaabababbabainnervalenceoutervalence 2 φ=0°,1°,2°,3°,5°,7°,9°,11°,13°,15°,20°11,5~37eV,.2φ=2°.[6,7],..,10,,(1a2+3b1)(11a1+2b1+7b2+10a1+6b2)(9a1+5b2)8a1,9.2,12.9,16.618.4eV;2论文第50卷第9期2005年5月7a1,4b2,6a120.2,22.226.3eV.,230eV,.[8~10].Hartree-Fock(HF)(DFT),HFSTO-3G,6-31G,6-311++G**AUG-cc-pVTZ,DFT6-31G,6-311++G**AUG-cc-pVTZ,B3LYP.Gaussian98[11]UBCHEMS.29a1+5b2,,39a1+5b2,.3HF,DFT/B3LYP.1eV,,.,9a1s-p(54),5b2p(65).1~41~3HFDFT9a15b2.,(5~20eV),,.(Δθ=±0.6°,Δφ=±1.2°),GW-PG[12].,39a1+5b2www.scichina.com863第50卷第9期2005年5月论文864www.scichina.com,.,,HF/6-311++G**,DFT6-311++G**AUG-cc-pVTZ,STO-3G6-31G.,(C4H4S),.3,,9a15b2,Hartree-Fork,..(:19854002,1977403710274040)(:1999000327).1McCarthyIE,WeigoldE.Electronmomentumspectroscopyofatomsandmolecules.RepProgPhys,1991,54:789~879[DOI]2ZhengY,BrionCE,BrungerMJ,etal.Orbitalmomentumpro-filesandbindingenergyspectraforthecompletevalenceshellofmolecularfluorine.ChemPhys,1996,212:269~300[DOI]3WeigoldE,McCarthyIE.ElectronMomentumSpectroscopy,NewYork:KulwerAcademic/PlenumPublishers,19994ZhengY,NevilleJJ,BrionCE.Imagingtheelectrondensityinthehighestoccupiedmolecularorbitalofglycine.Science,1995,270:786~7885HeegerAJ.ConjugatedPolymers.SalaneckWR,LundströmI,RånbyB,ed.NewYork:OxfordUniversityPress,19936HollandDMP,KarlssonL,vonNiessenW.Theidentificationoftheoutervalenceshellπ-photoelectronbandsinfuran,pyrroleandthiophene.JElectronSpectroscRelatPhenom,2001,113:221~239[DOI]7BawaganADO,OlssonBJ,TanKH,etal.Thecorrelationstatesoffuranandthiophenebyhighresolutionsynchrotronphotoelec-tronspectroscopy.ChemPhys,1992,164:283~304[DOI]8HerzbergG.ElectronicSpectraandElectronicStructureofPolya-tomicMolecules.NewYork:VanNostrand,19669JózefSKwiatkowski,JerzyLeszczyński,IrenaTeca.Molecularstructureandinfraredspectraoffuran,thiophene,selenopheneandtheir2,5-Nand3,4-Nderivativesdensityfunctionaltheoryandconventionalpost-Hartree-FockMP2studies.JMolStruct,1997,436-437:451~48010KochikovIV,TarasovYuI,SpiridonovVP,etal.Theequilibriumstructureofthiophenebythecombineduseofelectrondiffraction,vibrationalspectroscopyandmicrowavespectroscopyguidedbytheoreticalcalculations.JMolStruct,2001,567-568:29~4011FrischMJ,TrucksGW,SchlegelHB,etal.Gaussian98(Revi-sionA.6).PittsburghPA:GaussianInc,199812DuffyP,CasidaME,BrionCE,etal.AssessmentofGaus-sian-weightedangularresolutionfunctionsinthecomparisonofquantum-mechanicallycalculatedelectrondistributionswithex-periment.ChemPhys,1992,159:347~363[DOI](2004-11-30,2005-01-27)