氧負離子與乙烯自由基反應的理論研究.pdf

1、國論文題目墊亟室量圭魚墮魚魚叁叢生魚堡查塹壘作者姓名學科專業(yè)導師姓名完成時間Abstract一_一————————————————_———__—__—__————————_——————————————一AbstractThereactionofatomicoxygenradicalanionwithfleeradicalisveryimportant，especiallythereactionwiththekindofactiverad

2、icallikeethyleneradical(C2H3)，mayplayallimportantroleintheeffectivenessofchainreactionsintheatmosphericandcombustionprocesses，ButExperimentalstudieshaveSOfarrarelyreportedInviewoftheimportanceofthereaction，wehopetodothet

3、heoreticalstudyofthechemicalreactionmechanism，predicttheprobablechannelsofproductsandbasicinformationofdynamics，andprovideareliabletheoreticalbasisforthefutureexperimentalstudies，finally，itcanprovidethebasicdatareference

4、fortheionradicalreactionmodelbetweenatomicoxygenradicalanionandhydrocarbonradicalThereactionmechanismofatomicoxygenradicalanionwithvinylradicalhasbeeninvestigatedbyusingquantumchemicalabinitioanddensityfunctionaltheoryat

5、theG3MP283leveloftheoryThethreeHatomsofC2H3areindifferentspatialpositions，andtheirabilitytoparticipateinreactionisdifferentTherefore，differentorientationoftheinitialreactioncollisionmayleadtodifferentreactionmechanismInt

6、hispaperwehaveinvestigatedanddiscussedtheentrancepotentialenergysurfaceandfollowuppotentialenergysurfaceforthetitlereaction，thengiventhedeterminatereactionmechanism1Theentrancepotentialenergysurfaceforthetitlereactionhas

7、beenscannedwitharigidscanmethodThreedifferentreactionmechanismsareobservedas(1)formationofioninduceddipolecomplex，thenadirectdehydrationchannel；(2)aninsertionreaction；(3)adirectbondingprocess，correspondingtothedifferenti

8、nitialspatialcollisiondirectionrespectively2Theenergyrichintermediateanions，[CH2=C—OH]一astheinitialproductofinsertionreactionand【CH2=CHO]一asdirectbondingproduct，areabletoisomerizeanddecomposetovariousfinalproducts，suchas

9、C2H一H20，CH2COH—andCH3一COBasedonthecalculatedrelativepotentialbarrierheightsofvariousproductpathways，theinitialdirectdehydrationreactionisthoughtasthemostfavorableproductchannelforthetitlereactionsystemAdditionallytheelec