CH-,3-O-,2-自由基相關(guān)氣相反應(yīng)的密度泛函理論研究.pdf

1、東北師范大學(xué)碩士學(xué)位論文CHO自由基相關(guān)氣相反應(yīng)的密度泛函理論研究姓名：陳麗莉申請(qǐng)學(xué)位級(jí)別：碩士專業(yè)：物理化學(xué)指導(dǎo)教師：傅強(qiáng)2003.5.1奎j!塹墮查蘭堡主蘭堡絲苧——AbstractRecentlytheradicalreactionsrelatedtointerstellarandcombustionchemistriesstudiesontheformation，structure，thermalstabilityandreac

2、tivityofradicalshavebeentheessentialpartsofchemistryWhilethemethylperoxyradical，CH302，isanimportantintermediateincombustionprocessesandinthereactionofmethaneinthetroposphereandstratosphere，resultingintheproductionordestr

3、uctionofozoneThereforethestudiesofCH302willprovidetheimportanttheoreticalfoundationfortheozonosphereandatmosphereprotectingInt11isthesisquantumchemicalinvestigationsonthepotentialenergysurfacesofsomeradicalreactionsrelat

4、edtoCH302，includingtheCH302“NOandCH302OCIreactionsthatareimportantininterstellarandcombustionchemistrieshavebeencarriedoutImportantinformationofpotentialenergysurfacessuchasstructuresandstabilityofintermediateisomers，pos

5、siblereactionchannelsandreactionmechanismsareobtainedfromthesetheoreticalinvestigationsTheresultspresentedinthisthesismaybeveryhelpfulforunderstandingtherelatedradicalreactionsininterstellarandcombustionthemistries，andma

6、yprovidesomeelementaltheoreticalbasisforfurtherexperimentsonradicalreactionsThemainresultsarefollows：1ThemechanismoftheCH302NOCH30N02reactioningaSphasehasbeenstudiedatQCISD(T)／6—311G／／B3LYP／6—31Glevelbyusingdensityfuncti

7、onaltheoryThepossiblechannelandthepotentialenergysurfaceshavebeenobtainedTheresultsshowedthatthewholereactioncomesthroughmanycourses，including6intermediatesand4transitionstates，anditisallendothermicreactionwith5093kJ／too