CH-,2-BrCl和CF-,2-BrCl分子的價殼層電子動量譜學(xué)研究.pdf

1、中國科學(xué)技術(shù)大學(xué)碩士學(xué)位論文CHBrCl和CFBrCl分子的價殼層電子動量譜學(xué)研究姓名：楊學(xué)峰申請學(xué)位級別：碩士專業(yè)：原子與分子物理指導(dǎo)教師：陳向軍20060501英文摘要AbstractThisthesispresentstheexperimentalstudyontheelectronmomentumdistributionsofchlorobromomethane(CH2BrCl)andCF2BrClbysymmetricnonc

2、oplanar(e，2e)electronmomentumspectrometerBycomparingtheexperimentalmomentumprofiles(XMPs)withthetheoreticalones，thepolestrengthsoftheinnervalenceorbitalsofCH2BrClhavebeenobtained；andassignmentofthemolecularorbitalsofthes

3、etwomoleculeswerereinvestigatedandunambiguousconclusionshavebeendrawn，especiallytheorderingof3a”and6a’ofCH2BrClmoleculewhichwasincontroversyFurthermore，theBr4pandC13plonepairorbitalsofthesetwomoleculeswerecomparedanddisc

4、ussedThethesisconsistsofthefollowingthreechaptersChapter1introducesthebasictheoreticalbackgroundofelectronmomentumspectroscopythemainachievementsandcurrenttrendsof(e，2e)experimentalresearch，andtheoryofintramolecularinter

5、actionsbrieflyChapter2describestheinvestigationoncompletevalenceshellbindingenergyspectraandtheelectronmomentumprofilesofCH2BrCIbysymmetricnoncoplanar(e，2e)electronmomentumspectroscopyTheexperimentalresultsarecomparedwit

6、htheoreticalcalculations，indicatingthatdensityfunctionaltheory(DFT)betterreproduceXMPsthanHartree—Fock(HF)Amongallthetheoreticalcalculations，DFTemployingB3LYPhybridfunctionalwith6311G宰木providesthebestagreementwithexperim

7、entTheassignmentoftheorbitalsofthismoleculewasinvestigatedanddeterminedtobe，intheorderofdecreasingionizationpotential，(1aI)。1(2aI)‘1(3aI)’1(1a”)4(4a1)。(5a)J(2a”)‘1(6at)。1(7a)。1(3a”)～ThroughcomparingtheXMPswiththeoretical

8、calculations，thepolestrengthofmainlinesforionizationsoftheinnermostoutervalenceorbital3a’，theinnervalenceorbitals2a’andla’wasdeterminedtobeO68、037and037，respectivelyAsetupforvaporizingandpurifyingliquidsampleofCH2BrClisa

9、lsodescribedinthischapterandCH2BrClWaspurifiedbyrepeatedfreezepumpthawcyclesInchapter3，wereportbindingenergyspectraandelectronmomentumprofilesfortheoutervalenceorbitalsofCF2BrClTheoutervalenceorbitalsareassignedbysimplyc