简介：TwopossiblereactionmechanismsofVS~+(~3∑~-,~1Γ)withCOinthegasphasehavebeenstudiedbyusingB3LYP/TZVPandCCSD(T)/6-311+G(3dr,3pd)methods:theO/Sexchangereaction(VS~++CO→VO~++CS)andtheS-transferreaction(VS~++CO→V~++COS).Thetworeactionsproceedviatwo-stepandone-stepmechanism,respectively.ThebarriersofthetripletandsingletPESsare30.6and50.9kcal/mol,respectively,forO/Sexchangereactionand7.3and50.2kcal/mol,respectively,fortheS-transferreaction.Theresultsindicatethatthetripletgroundstatereactionismorefavorable,andtheS-transferreactionismorefavorablethantheO/Sexchangereaction,whichisingoodagreementwiththeexperimentalobservation.
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