简介：QuantumdynamicscalculationsforthetitlereactionH(2S)+S2(X3-Σg)→SH(X2Π)+S(3P)areperformedbyusingagloballyaccuratedoublemany-bodyexpansionpotentialenergysurface[J.Phys.Chem.A1155274(2011)].TheChebyshevrealwavepacketpropagationmethodisemployedtoobtainthedynamicalinformation,suchasreactionprobability,initialstate-specifiedintegralcrosssection,andthermalrateconstant.Itisfoundnotonlythatthereisareactionthresholdnear0.7eVinbothreactionprobabilitiesandintegralcrosssectioncurves,butalsothatboththeprobabilityandcrosssectionincreasefirstlyandthendecreaseasthecollisionenergyincreases.Theexistenceoftheresonancestructureinboththeprobabilityandcrosssectioncurvesisascribedtothedeeppotentialwell.Thecalculationoftherateconstantrevealsthatthereactionoccurringonthepotentialenergysurfaceoftheground-stateHS2isslowtotakeplace.

简介：合成了一维绳梯链状双金属化合物[Ni(en)2]3[Fe(CN)6]2·2H2O,并对其变温穆斯堡尔谱进行了研究,结果表明该分子磁体中铁的电子态为低自旋Fe3+,而大的四极分裂值(QS)表明此化合物的[Fe(CN)6]3-单元对称结构发生了形变,低温时出现的磁弛豫谱,给出了在该温度点附近出现铁磁耦合相互作用的信息。