CO分子在若干金属原子团簇上吸附的量子化学分析

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1、由永大学硕士学位论文中英文摘要catalyticprocessesoftheCO，e．g．，inFischer—Tropsehsynthesis(FTS)orcarexhausttreatment。Andithasveryimportanteconomicvalueandappliedbackgroundontheenergysourcesexploitationandnewmethodsofthechemicalindustryproduction，SothattheadsorptionofCOontransitionmetalsur

2、faceshasbeenthesubjeelofnumerousexperimentalandtheoreticalstudiesinrecentyears．Inthispaper，wefirstintroducethegistoftheSUbjectbasedonthestatusoftheenergysourcesincurrently；Inthesecondpartofthispaper，wedescribethetheoryelementsoftheQuantumChemistryandthesoftwareoftheQuant

3、umChemistrycalculationweusedinthispaper，theGaussianprogram．Inthethirdpartofthispaper，weintroducedsomebasicconceptsoftheadsorptiononsurfacesandclustersinbrief纛rst．thenweintroducepresenttheresearchmethodsoftheadsorptionoftheCOonmetalclustersandthebondcharacterCOontransitio

4、nmetal，wecalculateandoptimizetheCOmolecule，WeUSetheHFmethodandthreeDensityFunctionalTheory(DFT)methods(B3LYPandB3PW9landMPWlPW91)with6．3lG，6．3lG(d)，6-3llG，6·31lG(d)，6-31l+G，6—3ll十G(d)basissets．Thecalculationandgeometricaloptimizationsperformed，wereferencetosomereportsand

5、someexperimentdata，finallywegetthebestmethodandthebestbasissetsforC0iStheB3LYPmethodandthe6．3lG(d)basissets．BecauseoftherectalatomsWecalculatedarealltransitionmetal。weusetheB3LYPmethodalsoandtheLANL2DZbasissetswhichincludethereviceofthetheoryofrelativity。weusethemethodan

6、dbasissetscalculateandoptimizetheC0moleculeandthemoleculethatCObondwiththesingleatom，doubleatomsofthefourgeneralmetalFe、C0、Ni、CU．Inthefonrchapter，WeusethesamemethodandbasissetscalculateandoptimizetheCOmoleculeandthemoleculethatC0bondwiththeclustersatomofthefourgeneralmet

7、alFe、Co、Ni、Cu，AndwecomparedwiththecaculatingdatathatWecalculatedinfront．WeUSetheB3LYPmethodwith6-311G(d)，LANL2DZbasissets．Thecalculationandgeometricaloptimizationsperformed，wecalculateandoptimizethebondofthemetalatomwiththeCatom，thebondoftheCatomwiththeOatom，andthelowest

8、energy、vibrationfrequency、adsorptionenergy珏出束j。学谚il霉位论』终袋ofthemoleculethatmetalatombondwiththeCOmolecul