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1、TheLocalStructureofLiquidWaterfromRamanSpectroscopyLINKei,LIUShilim,ZHOUXiaoguoi,LUOYii,2(1.HefeiNationalLaboratoryforPhysicalSciencesattheMicroscale,DepartmentofChemicalPhysics,UniversityofScienceandTechnologyofChina,Hefei,Anhui230026,China;2.DepartmentofTheoreticalChemistry,Sc
2、hoolofBiotechnology,RoyalInstituteofTechnology,S-10691Stockholm,Sweden)Abstract:ThelocalstructureofliquidwaterhasbeensystematicallyinvestigatedwithRamanspectroscopyinatemperaturerangeof10oCto70oC・Itisfoundfivespectracomponentsresponddifferentlytothetemperatures.Comparisonwiththe
3、Ramanspectraoflittlewaterinsomeorganicsolvents,theunbondedfree-OH(-OD)stretchingvibrationbandhasbeenobservedat〜3630cm-1(-2655cm-1)inliquidwater.Withtheaidofthetheoreticalcalculationsoflargerkindsofwaterwithdifferenthydrogenbondpattern,theotherstrongspectracomponentshavebeenident
4、ifiedandassignedtothe-OH(-OD)stretchingvibrationbandofthewatermoleculesthatformdifferentkindsofhydrogenbondstructure・BelowthefreeOHstretchingregion,thefourcomponentswereassignedasthevibrationofthewatermoleculeswiththelocalstructureofdonor-donor-acccptor(DDA),distorteddonor-donor
5、-acccptor-acccptor(DDAA),orderedDDAA,anddonor-acccptor-acceptor(DAA)configurations.Furthermore,thedistributionofthesekindsofwatermoleculesanditstemperaturedependencehavebeenderivedfromthereasonablespectraldecomposition,whichleadtotheconclusionthattheaveragenumberofshydrogenbondp
6、erwatermoleculesinliquidisdecreasedfrom〜3.8at10oCto〜3.5at70oC.Keywords:chemicaldynamics,water,localstructure,averageHBnumber,Ramanspectroscopy0IntroductionLiquidwaterplayimportantroleinlifeandourdailylives[i],itsabnormalpropertiesandcomplicatedhydrogen-bondingnetworkshavebeenatt
7、ractedstrikinglymuchattentionformanyyeas・Theknowledgeaboutthemicroscopicstructureisverysignificantastherootoftheabnormalpropertiesofliquidwater.Althoughthestructureofliquidwaterhasbeenstudiedforaboutonehundredyear,largeamountofdetailsaboutthemicroscopicstructureisstilluncleardue
8、tothelackofaproperdescriptionofhydrogen-bonding
