简介:Thepotentialenergycurves(PECs)ofBOmolecule,includingΣ+andΠsymmetrieswithdoubletspinmultiplicities,areobtainedemployingmulti-referenceconfigurationinteraction(MRCI)methodandDunning'scorrelationconsistentbasissets.Theanalyticalpotentialenergyfunctions(APEFs)arefittedusingtheMurrell-Sorbie(MS)functionandtheleastsquaremethod.BasedonthePECs,thespectroscopicconstantsofthestateshavebeendeterminedandcomparedwiththetheoreticalandexperimentalresultsavailabletoaffirmtheaccuracyandliabilityofthecalculations.Theroot-mean-square(RMS)errorsbetweenthefittedresultsandtheabinitiovaluesaretoolittleincomparisonwiththechemicalaccuracy(349.755cm-1).ItisshownthatthepresentAPEFsareaccurateandcandisplaytheinteractionbetweentheatomswell.ThepresentAPEFscanbeusedtoconstructmorecomplicatedAPEFordosomedynamicinvestigations.
简介:Usingamicrowavegenerator,chlorinedilutedbyheliumwasdissociatedtochlorineatomsthatsubse-quentlyreactedwithhydrogenazidetoproducetheexcitedstatesofNCl(a1△).Meanwhile,moleculariodinewithcarriergasofheliumreactedwithatomicchlorinetoproduceatomiciodinewhichthenwaspumpedtoexcitedstateofI(2P1/2)byanenergytransferreactionfromNCl(a1△).Inthispaper,thechangesofNCl(a1△)andNCl(bi∑)emissionintensityispresentedwhenI2/HeisintroducedintothestreamofCl/Cl2/He/HN3/NCl(a1△)/NCl(b1∑).ThedependencesofatomiciodineI(2P1/2)onflowratesofgaseswerealsoinvestigated.TheoptimumparametersforI(2P1/2)productionaregiven.
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