MRCI potential energy curves and analytical potential energy functions for the X^2∑^＋ and 2^∏ states of BO molecule

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.