摘要
Thestructuralpropertiesofwateratdifferenttemperatureshavebeeninestigatedusingaflexiblewatermodelintheisothermal-isobaricensemble.Withdecreasingtemperature,thetetrahedralityofthedistributionofthewatermoleculesaroundthecentralwatermoleculeisenhanced,andthehydrogenbondsbecomemorelinear.Bymeansofaconjugategradientenergyminimization,dynamicalconfigurationsatvarioustemperatureshavebeenmappedontonearbypotential-energyminima,the50°-60°peak(P1)inthedistributionfunctionoftheO-O-Oangleofatrimerbecomesfarsmaller.HoweverthereappearstobeasmallbutobservabletemperaturedependenceofP1,i.e.thehigherthetemperature,thehighertheP1intensity.
出版日期
2002年04月14日（中国期刊网平台首次上网日期，不代表论文的发表时间）
