SiO分子勢能函數(shù)和SiO-,x-(x=1，2)分子外電場效應.pdf

1、河南師范大學碩士學位論文SiO分子勢能函數(shù)和SiO（x=1，2）分子外電場效應姓名：呂文靜申請學位級別：碩士專業(yè)：原子與分子物理指導教師：徐國亮20090501ABSTRACTThemolecularpotentialenelgyfunctionisthetheoreticalfoundationsofstudyingtheoreticalchemistryandatomicandmolecularphysicsEducingthepo

2、tentialenergyfunctionofdiatomicmoleculefromtheoreticalcomputation，especiallythepotentialenergyfunctionoftheexcitedstatesofdiatomicmolecule，isoneoftheimportantresearchesforatomicandmolecularphysicsatalltimesOntheonehandth

3、epotentialenergyfunctionisthewholedescriptionofthegeometricalandelectronicstructureofmolecule，ontheotherhand，diatomicmolecularpotentialenergyfunctionisthefoundationofstructuringtheentirespacepotentialenergyfunctionforpol

4、yatomicmolecule，thekeyofinvestigatingatomicandmolecularcollisionandmolecularreactiondynamics，andthebasisofmolecularstabilityTheinvestigationonthepropertiesofmoleculeunderexternalfieldhasbecomeonerisingresearchfield。Study

5、ingthereactionbetweenmoleculeandexternalfieldandthephysicalandchemicchangeunderexternalfieldageveryimportantforrealisingexcitationpropertiesandagingmechanismofmaterialTheoreticalcomputationismainlythepropertiesforthegrou

6、ndstateofatomandmolecule，suchasthegeometricalstructureofmolecule，energydipolemomentandSOonTheexcitedstatesunderelectricfieldhavebeenregardedinrecentyears，butthetheoreticalinvestigationislagThereforetheinvestigationonatom

7、andmoleculeunderexternalfieldespeciallytheinvestigationontheexcitedstatesunderstrongexternalfield，istheimportantworkformanydomains，andhasimportanttheoreticalandappliedvaluesInthispaperthestructureoptimizationcomputationf

8、orthegroundandexcitedstatesofSiOmoleculeiscarriedoutusingdensityfunctionaltheoryB3P86method，SAC—CImethodanddifferentbasissetsinGaussian03programpackage，thenthepotentialenergyisscanned，theMurrellSorbicfunctionisfittedandt

9、heforceconstantsandspectroscopicconstantsarecalculated，thecalculationshereprovideusefulpotentialenergyfunctionforthemolecularreactiondynamicsofSiOsystemThecalculationsoftransitionwavelengths，oscillatorstrength，Einsteinco

10、efficientsofSiOandSi02moleculesfromgroundstatetothefirstfivedifferentexcitedstatesalecalculatedbyemployingCIS—DFTmethodAtthesalnetime，thegeometricalstructureofgroundstate，electricdipolemoment，HOMO，LUMO，energygap，excitede