《Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains》.pdf

Chem．Res．Chin．Univ．，2014，30(3)，447～454 doi：l0．1007／s40242．014．4047．5 RapidEvaluationofIndividualHydrogenBonding EnneerrRolesin‘LLi1nneea,rWw aattqerChaalinnss HAOJiaojiao，LIShushi，JIANGXiaonan，HUANGCuiyingandWANGChangsheng SchoolofChemistryandChemicalEngineering,LiaoningNormalUniversity, Dalian116029，P R．China Abstract A modelisproposedtorapidlyevaluatetheindividualhydrogenbondingenergiesinlinearwaterchains． WeregardedthetwoO— H bondsofawatermoleculeastwodipoles．ThemagnitudeoftheO— H bonddipolemo— mentcanbevariedduetotheotherwatermolecules’presence．Ananalyticpotentialenergyfunction，whichexplicitly containsthepermanentdipole．dipoleinteractions．thepolraizationinteractions．thevanderWaalsinteractionsnadhte covalentinteractions．wasthereufreestablished．Theindividualhydrogenbondingenergiesinaseriesoflinearwater chainswereevaluated via the analytic potentialenergy function and compared with thoseobtained from the CP．correctedMP2／aug—cc．pVTZ calculations．Theresultsshow thattheanalyticpotentialenergyufnctionnotonly cna producetheindividualhydrogenbondingenergiesasaccuratelyastheCP-correctedMP2／aug—cc-pVTZmethod， butisveryefficientaswel1．demonstratingthemodelproposedisreasonableanduseful_Basedontheindividualhy- drogenbondingenergiesobtained，htehydrogenbondingcooperativity inthelinera waterchainswasexploredand thenaturesofthehydrogenbondinginthesewaterchainswerediscussed． Keywords Hydrogenbond；Dipole-dipoleinteraction；Polraization；Covalency；Waterchain；Cooperativity 1 Introduction methodstostudythefourdistincthydrogen——bondedarrnage-· mentsofwaterclustersna dfoundhtat htecagedwaterclusters W_ater