幾種雙原子分子和離子的勢能函數(shù)與光譜屬性.pdf

1、中國科學院合肥物質(zhì)科學研究院碩士學位論文幾種雙原子分子和離子的勢能函數(shù)與光譜屬性姓名：許永強申請學位級別：碩士專業(yè)：光學指導教師：張為俊20070601AbstractAbstract～’Xu(Optics)YongqlangXuOptics)【DirectedbyProfWeijunZHANGInthisthesis，potentialenergyfunctionsandspectroscopicpropertiesoftheAIC、

2、SiC、CuC、CuNmoleculesandionshavebeenstudiedintheirgroundstatesandsomelow—lyingexcitedstatesbytheoreticalmethodsThevaluableresuItscanbesummarizedasfollows：ThestructureoftheAIC，SiC，AICandSiChavebeencalculatedbytheoreticalme

3、thodsResultsshowthatthespectraltermandelectronicconfigurationofthegroundstateforAIC，SiC，AICandSiCareAIC(X4∑。，6027012Ⅱ2)，SiC(X3H，6027012丌3)，AIC(X3∑。，5026022Ⅱ2)，SiC(X4∑‘，6027012Ⅱ2)，respectivelyThereasonabledissociativelimi

4、tsanddissociativeenergyfortheirgroundstateshavebeenderivedbasedontheAtomicMolecularReactiveStaticsandtheresolutionofgrouprepresentationsTheMurrell—SorbicpotentialenergyfunctionsforthegroundstatesofAIC，SiC，A1C十a(chǎn)ndSiChaveb

5、eenobtainedaccordingtotheabinitiodatathroughtheleastsquarefittingmethodTheforceconstants(五，石，A)andspectroscopicconstants(Be，ae，0)e，0)e妊)havebeenderivedfrompotentialenergyfunctionsThespectroscopicconstantsandmolecularprop

6、ertiesofthesediatiomicmolecularandionsagreewellwiththeexperimentalvalueswhereveravailableSpectroscopicconstantsandmolecularpropertiesoftheA1C。(X3n，ale)andSiC。(X2∑)anionshavebeenstudiedindetailemployingdensityfunctionalBe

7、cke3LYPmethodWeusedbasissetsfrom631lG(2df，2pd)toAUGCC—PVTZforthiscalculationTheconsistencyofthecalculatedvaluesofspectroscopicconstantsandmolecularpropertieshavebeentestedusingsixdifferentbasissetswithimprovedqualityTher

8、esultsindicatethatdiffusefunctionsarenecessarytodescribetheanionssystemandtOincorporatetheeffectsofelectroncorrelationThecalculationalresultsinB3LYP／AUG—CC—PVTZlevelareingoodagreementwiththeavailabledatathatliteraturerep

9、ortedBasedoneffectivecorepotentialofCuatom，theLANL2DZbasissetforCuatomandthe6311(d)basissetforCandNatomswereusedAtthesametime，thenecessarymodificationwasmadeforthesectionofPorbitfunctionofvalenceelectronsbasissetofCuatom