简介：在CCSD(T)/6-311G(d,p)∥B3LYP/6-311G(d,p)水平上给出了反应C2H3+NO2的详细势能面信息,并列出了中间体和过渡态的几何构型.通过深入分析反应路径及反应机理,得到5个能量可行的产物和6条反应通道,其中产物C2H3O+NO的形成更有利,而产物CH2CO+HNO则是次要产物,其他产物在通常条件下可以忽略.

简介：Westudythegeneralrepresentationsofpositivepartialtranspose(PPT)statesinCKCMCN.ForthePPTstateswithrank-Nacanonicalformisobtained,fromwhichasufficientseparabilityconditionispresented.

简介：ThispapercharacterizestheirrationalrotaionC^*-algebraassociatedwiththeToeplitxC^*-algebraovertheZ-shapeddomaininC^2inthesenseofthemaximalradicalseries,whichisanisomorphisminvariant.

简介：ＩｎｔｒｏｄｕｃｔｉｏｎＴｈｅｒｅｃｅｎｔｄｉｓｃｏｖｅｒｙｏｆａｃｌａｓｓｏｆｃａｒｂｏｎｃｏｎｔａｉｎｉｎｇｍｏｌｅｃｕｌｅｓｋｎｏｗｎａｓｔｈｅｆｕｌｅｒｅｎｅｓｈａｓｐｒｏｄｕｃｅｄａｓｅｒｉｅｓｏｆｍａｔｅｒｉａｌｓｗｉｔｈａｗｉｄｅｒａｎ...

简介：利用量子化学从头计算法RHF／4-31G基组对氢氰酸的硼氢化反应进行了理论研究．IRC分析表明：氢氰酸与甲硼烷通过“类四中心”过渡态，直接加成生成产物．排除了另两种反应机理的可能性：（1）甲硼烷直接进攻碳-氮π键，经三中心过渡态生成产物；（2）首先形成直线型分子复合物，然后靠分子内氢迁移重排生成产物

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简介：LetT=(T(t))t≥0beaboundedC-regularizedsemigroupgeneratedbyAonaBanachspaceXandR(C)bedenseinX.WeshowthatifthereisadensesubspaceYofXsuchthatforeveryx∈Y,σu(A,Cx),thesetofallpointsλ∈iRtowhich(λ-A)^-1Cxcannotbeextendedholomorphically,isatmostcountableandσr(A)NiR=Ф,thenTisstable.AstabilityresultforthecaseofR(C)beingnon-denseisalsogiven.Ourresultsgeneralizetheworkonthestabilityofstronglycontinuoussenfigroups.

简介：Thispaperreportstwolanthanidecomplexesofformula（C9H7）Ln（C8H8）·（THF）2whereLnisProrNd,C9H7isindenyl,andC8H8iscyclooctatetraene（COT）.ThecomplexeswerepreparedbythereactionofLnCl3withK（C9H7）andK2（C8H8）inTHF.（C9H7）Pr（C8H8）·（THF）2crystallizesinTHFat-15℃inthemonoclinicspacegroupP21:withunitcelldimensionsa=8.446（0）,b=10.083（2）,c=13.407（3）,β=105.48（1）°,V=1100.43（35）3,Dc=1.52g/cm3andZ=2.ThefinalRvalueis0.033,Rwvalueis0.030,respectively.In（C9H7）Pr（C8H8）·（THF）2afive-memberedringcentroidofC9H7,theC8H8ringcentroidandthetwooxygenatomsfromthetwoTHFmoleculesformadistortedtetrahedralgeometryaroundthemetal.

简介：TwospectralsequencesaredronedrespectivelyforcohomologiesH^P(Ωf1k-,0)andH^P(Af,k-,0)ofsingularitiesofC^∞mappings.Theyarefinitelydimensiionalnewinvarancesunderrightequivalencesandcontacttransformationsrespectively.FormuLaetobecomputedbylinearalgebrsareproved.

简介：LetGbeasecondcountablelocallycompactgroupoidwithHaarsystem{λuH},HbeaclosedsubgroupoidcontainingG^0withHaarsystem{λuH}.T.MasudaintroducedtheC^*-Groupoiddynamicsystem(G,A,α)anditsreducedcrossedproductCrea(G,A)in[2]：whereAisC^*-algebraαisthekomomorphismG→Aut(A).InthispapertheauthorintroducestheC^*-groupoiddynamicsystems(H,A,α/H)and(H\G2,A,^-α)inducedby(G,A,α)andprovesthatC*red(H,A)andC^*red(H\G^2,A)arestronglyMoritaequivalentMoreovertheinducedrepresentationfromC^*red(H,A)toC^*red(G,A)isgot.

简介：ThispapershowsthattheC1-curvedfiniteelementdevelopedbyBernadoningeneralcannotsatisfytheessentialboundaryconditionsonapproximateboundary.Furthermore,amodifiedC1-curvedfiniteelementisgiven,whichiscompatiblewiththeelementofArgyristriangleandcansatisfythehomogeneousDirichletboundaryconditionsonapproximateboundary.

简介：Ｃ１９－ＤＩＴＥＲＰＥＮＯＩＤＡＬＫＡＬＯＩＤＳＯＦＤＥＬＰＨＩＮＩＵＭＭＯＬＬＩＰＩＬＵＭ￥ＳｕｏＭｉｎｇＺＨＡＮＧ；ＱｉｎｇＹｕＯｕ(ＬａｎｚｈｏｕＩｎｓｔｉｔｕｔｅｏｆＣｈｅｍｉｃａｌＰｈｙｓｉｃｓ，ＣｈｉｎｅｓｅＡｃａｄｅｍｙｏｆＳｃｉ?..

简介：TheCprogramminglanguageisexpressiveandflexible,butnotsafe;asitsexpressivepowerandflexibilityareobtainedthroughunsafelanguagefeatures,andimproperuseofthesefeaturescanleadtoprogrambugswhosecausesarehardtoidentify.SinceCiswidelyused,anditisimpracticaltorewriteallexistingCprogramsinsafelanguages,sowaysmustbefoundtomakeCprogramssafe.ThispaperdealswiththeunsafefeaturesofCandpresentsasurveyonexistingsolutionstomakeCprogramssafe.Wehavestudiedbinary-levelinstrumentationtools,sourcecheckers,source-levelinstrumentationtoolsandsafedialectsofC,andpresentacomparisonofdifferentsolutions,summarizedthestrengthsandweaknessesofdifferentclassesofsolutions,andshowmeasuresthatcouldpossiblyimprovetheaccuracyoralleviatetheoverheadofexistingsolutions.

简介：ThispaperintroducestheconceptoflocalC-cosins-familyandinverstigateitsbasicproperties,Inparticular,acharacterizationofthecompleteinfinitesimalgeneratorofalocalC-cosinefamilyisobtained,AsanapplieationofthistheorytothesecondordersbstractCauchyproblems,acharacterizationofthelocalC-well-posednessoftheseproblemsisgivenintermsofthelocalC-cosinefamilytheory.

简介：LetιbeatriangulationofapolygonaldomainDR2withverticesV={v1:1≤i≤N,}andRSk（D,τ）={u∈Ck（D）:(T∈τ,u|τisarationalfunction}.Thepurposeofthispaperistostudytheexist-enceandconstructionofC^{μ-rationalsplinefunctionsonanytriangulationτforCAGD.TheHermiteprob-lemHμ（V,U）={findu∈}

简介：Thispaperderivesfirstordernecessaryandsufficientconditionsforunconstrainedconed.c.Programmingproblemswheretheunderlinedspaceispartiallyorderedwithrespecttoacone.Theseconditionsaregivenintermsofdirectionalderivativesandsubdifferentialsofthecomponentfunctions.Moreover,conjugatedualityforconed.c.Optimizationisdiscussedandweakdualitytheoremisprovedinamoregeneralpartiallyorderedlineartopologicalvectorspace(generalizingtheresultsin[11]).

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简介：TheinteractionbetweenC60’sinsolidC60hasbeencalculatedby(exp-6-1)potential,andthecauseandthecontrolledfactorofthehighrapidrotationsofC60’swerediscussed.InordertodescribethedisordereddegreeofC60rotation,anequivalentMisintroduced.Thephasetransitionsatthe~260Kandatthe~90KarestudiedfromtheviewpointofC60rotation.Thepotentialbarriersoftheorderedrotationbelowthe~260Kandthedisorderedrotationabovethe~260Khavebeengiven,andtheeffectoftheexternalpressureonthetemperatureofphasetransitionhasalsobeengiven.

简介：A.simplicialmesh(triangulation)isconstructedthatgeneralizesthetwo-dimensional4-directionmeshtoR~m.Thismesh,withsymmetric,shift-invariantvaluesatthevertices,isshowntoadmitaboundedC~1interpolantifandonlyifthealternatingsumofthevaluesattheverticesofany1-cubeiszero.Thisim-pliesthaiinterpolationattheverticesofanm-dimensional,simplicialmeshbyaC~1piecewisepolynomialofdegreem+1withonepiecepersimplexisunstable.

简介：获得了HilbertC^*-模之间的两个同构定理．作为推论，证明了C^*-代数上每个可数生成的HilbertC^*-模均稳定酉等价于A。