简介:Anewseriesofliquidcrystalscomprisingeightheterocyclicisoflavoneesters,7-alkanoyloxy-3-[4’-(3-methylbutyloxyphenyl)]-4H-1-benzopyran-4-onesexhibitingenantiotropicnematic(N)andsmecticC(SmC)phasesweresynthesizedandinvestigated.Themesomorphicpropertiesofallderivativeswereinvestigatedbymeansofdifferentialcalorimetryandpolarizedopticalmicroscopy.WideangleX-raydiffractiontechniquewasemployedtoinvestigatethemolecularpackingassociatedwiththeintermolecularinteractionaswellasthecorrelationbetweenthethermalbehaviourofthesecompoundswiththeiranisotropypropertieswithinamesophase.
简介:ThispaperconstructstheinteractionpotentialoftheSH(X2Π)radicalbyusingthecoupled-clustersinglesdoubles-approximate-triplestheorycombiningthecorrelation-consistentquintuplebasissetaugmentedwiththediffusefunctions,aug-cc-pV5Z,inthevalencerange.Employingthepotential,itaccuratelydeterminesthespectroscopicparameters.ThepresentDe,Re,ωe,ωeχe,αeandBevaluesareof3.7767eV,0.13424nm,2699.846cm?1,47.7055cm-1,0.2639cm-1and9.4414cm-1,respectively,whichareinexcellentagreementwiththoseobtainedfromthemeasurements.Atotalof19vibrationalstateshasbeenfoundwhenJ=0bysolvingtheradialSchrdingerequationofnuclearmotion.Thecompletevibrationallevels,classicalturningpoints,initialrotationandcentrifugaldistortionconstantswhenJ=0arereportedforthefirsttime,whichareingoodaccordwiththeexperimentalresults.Thetotalandvariouspartial-wavecrosssectionsarecomputedfortheelasticcollisionsofsulfurandhydrogenintheirgroundstatesatlowtemperatureswhentwoatomsapproacheachotheralongtheSH(X2Π)potentialenergycurve.Overtheimpactenergyrangefrom1.0×10-11to1.0×10-4a.u.,eightshaperesonanceshavebeenfoundinthetotalelasticcrosssections.Foreachshaperesonance,theresonantenergyisaccuratelycalculated.Carefulinvestigationshavepointedoutthattheseresonancesresultfromthel=0,1,2,3,4,6,7,8partial-wavecontributions.
简介:TheelectronicpropertiesandtopologicalphasesofThXY(X=Pb,Au,Pt,PdandY=Sb,Bi,Sn)compoundsinthepresenceofspin–orbitcoupling,usingdensityfunctionaltheoryareinvestigated.TheThPtSncompoundisstableintheferromagneticphaseandtheotherThXYcompoundsarestableinnonmagneticphases.Bandstructuresofthesecompoundsintopologicalphases(insulatorormetal)andnormalphaseswithingeneralizedgradientapproximation(GGA)andEngel–Voskogeneralizedgradientapproximation(GGAEV)arecompared.TheThPtSn,ThPtBi,ThPtSb,ThPdBi,andThAuBicompoundshavetopologicalphasesandtheotherThXYcompoundshavenormalphases.Bandinversionstrengthsandtopologicalphasesofthesecompoundsatdifferentpressurearestudied.Itisseenthatthebandinversionstrengthsofthesecompoundsaresensitivetopressureandforeachcompoundasecond-orderpolynomialfittedonthebandinversionstrengths–pressurecurves.
简介:Acompositebeamissymmetricifboththematerialpropertyandsupportaresymmetricwithrespecttothemiddlepoint.Inordertostudythefreevibrationperformanceofthesymmetriccompositebeamswithdifferentcomplexnonsmooth/discontinuousinterfaces,wedevelopanR(x)-orthonormaltheory,whereR(x)isanintegrableflexuralrigidityfunction.TheR(x)-orthonormalbasesinthelinearspaceofboundaryfunctionsareconstructed,ofwhichthesecond-orderderivativesoftheboundaryfunctionsareaskedtobeorthonormalwithrespecttotheweightfunctionR(x).WhenthevibrationmodesofthesymmetriccompositebeamareexpressedintermsoftheR(x)-orthonormalbaseswecanderiveaneigenvalueproblemendowedwithaspecialstructureofthecoefficientmatrixA:=[aij],aij=0ifi+jisodd.Basedonthespecialstructurewecanprovetwonewtheorems,whichindicatethatthecharacteristicequationofAcanbedecomposedintotheproductofthecharacteristicequationsoftwosub-matriceswithdimensionshalflower.Hence,wecansequentiallysolvethenaturalfrequenciesinclosed-formowingtothespecialtyofA.Weusethispowerfulnewtheorytoanalyzethefreevibrationperformanceandthevibrationmodesofsymmetriccompositebeamswiththreedifferentinterfaces.
简介:Auranylcompound,K4UO2(CO3)3hasbeencharacterizedbypowderX-raydiffractionmethod.M.W.=606.46,monoclinic,C2/c(No.15),a=1.0240(7),b=0.9198(4),c=1.2222(12)nm,β=95.12(4)°,V=1.1466(5)nm3,Z=4,Dm=3.468g/cm3,Dc=3.513g/cm,λ(CuKα1)=O.1540598nm,T=298K.ThestructurewassolvedbyheavyatommethodandFouriersynthesis,andrefinedbyfull-matrixleast-squaresmethodtoR=0.1185for275reflections.Theuranium(Ⅵ)atomisinaneight-coordinatedistortedhexagonal-bipyramidalenvironmentwithcreasyfanshape.Thelinearuranylgroupapproachestoperpendiculartotheequatorialplaneinwhichthreecarbonategroupsarechelated.U(Ⅵ)hastwolinearoxygenatomsclosertoit(U-O=0.1767(5)nm)thansixotherneighbours(U-Orangingfrom0.2516to0.2568nm).Thedistancesbetweencarbonatomsanduncoordinatedoxygenatomsare0.122(1)and0.123(1)nm,whicharedistinctlydifferentfromthosebetweencarbonandcoordinatedoxygenatoms(mean0.134(6)nm).Thisfactrevealsthenon-eq-uivalenceofoneoxygenatomtotheothertwoineachcarbonate.InK4UO2(CO3)3,theO-Odis-tancefortheadjacentcarbonategroupsis0.2794(4)nmapproachingtothesumofVanderWaalsradiioftwooxygenatoms.TheK-Odistancesvarybetween0.2667and0.3131nm,andeachanionisimmediatelysurroundedbysixpotassiumions,onlyfourofwhichcanbeconsideredtobelongtothesamestructuralformulaunit,andtheyaresymmetricallylocatedaboveandbelowtheequatorialplane.
简介:以Li_2B_4O_7、LiBO_2和LiF(质量比为45∶10∶5)为混合熔剂,NH_4NO_3为氧化剂,LiBr为脱模剂,熔融制作样片,采用硅质砂岩、石英岩标准样品和配制标准样品作为校准样品,建立了熔融制样-X射线荧光光谱法(XRF)测定硅石中主次量成分(SiO_2、Al_2O_3、TFe_2O_3、MgO、CaO、K_2O、MnO、TiO_2、P_2O_5)的快速分析方法。对样品制备以及分析测试过程中的条件进行了优化,在最优条件下,对标准样品(GBW03112、GBW07835)进行重复测定,相对标准偏差RSD〈2%。同时对3个混合配制的硅石标准样品进行分析,结果与参考值无显著性差异。