简介：ThereactionofsingletoxygenwithethylenehasbeenstudiedattheabinitiolevelwithbothHF/3-21GandHF/6-31Gbasissets,fullyoptimizingthegeometriesofthecriticalpoints.Thetransitionstateleadingtotheintermediateperoxiranefromtheinitialreactantsisfound,Iocatedat81.71kJ/molabovethedissociationlimit.Thevibrationalanalysisisdonewithtwobasissets.Fromtheresultsitcanbeseenthatthefrequencieshavenotbeenmadeanimprovementobviouslywithaugmented6-31Gcomparedto3-21Gbasis;itfollowsthatmainreasonfortoohighHF/3-21Gfrequencycouldmainlybethevibrationalanharmonicity.TheeigenvectorcorrespondingtothesingleimaginaryvibrationalfrequencyisdominatedbythelargerO-Odistance.Thefindingofthetransitionstateconfirmsthattheperoxiraneminimumcanbereachablepassingthroughaperoxirane-likesaddlepoint.Inaddition,themechanismsofthereactionformingoxiranearediscussedaswell.

简介：Weproposeanadiabatic-passageschemeforthegenerationofthree-qutritsingletstateswithtwo-leveltrappedions.Distinctlydifferentfrompreviousproposals,weencodequtritsinDickestateswithtwo-levelionsandusetheadiabatic-evolutiontechniquesinordernottoexactlycontrolthelaserpulses,makingtherealizationoftheschememucheasier.Furthermore,thephononisonlyvirtuallyexcitedintheprocedure,sotheeffectofthephononlossescanbereduced.

简介：1IntroductionInrecentyears,theeffectsofreactiveoxygenspecies(ROS)generatedinthecourseofbiologicalmetabolism,suchassuperoxide(O2-·),hydrogenpe-roxide(H2O2),hydroxyl