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1、ComputationalChemistry:APracticalGuideforApplyingTechniquestoReal-WorldProblems.DavidC.YoungCopyright(2001JohnWiley&Sons,Inc.ISBNs:0-471-33368-9(Hardback);0-471-22065-5(Electronic)COMPUTATIONALCHEMISTRYCOMPUTATIONALCHEMISTRYAPracticalGuideforApplyingTechniquestoReal-WorldProblemsDavidC.YoungCytoc
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3、ers.Readers,however,shouldcontacttheappropriatecompaniesformorecompleteinformationregardingtrademarksandregistration.Copyright(2001byJohnWiley&Sons,Inc.Allrightsreserved.Nopartofthispublicationmaybereproduced,storedinaretrievalsystemortransmittedinanyformorbyanymeans,electronicormechanical,includ
4、inguploading,downloading,printing,decompiling,recordingorotherwise,exceptaspermittedunderSections107or108ofthe1976UnitedStatesCopyrightAct,withoutthepriorwrittenpermissionofthePublisher.RequeststothePublisherforpermissionshouldbeaddressedtothePermissionsDepartment,JohnWiley&Sons,Inc.,605ThirdAven
5、ue,NewYork,NY10158-0012,(212)850-6011,fax(212)850-6008,E-Mail:PERMREQ@WILEY.COM.Thispublicationisdesignedtoprovideaccurateandauthoritativeinformationinregardtothesubjectmattercovered.Itissoldwiththeunderstandingthatthepublisherisnotengagedinrenderingprofessionalservices.Ifprofessionaladviceorothe
6、rexpertassistanceisrequired,theservicesofacompetentprofessionalpersonshouldbesought.ISBN0-471-22065-5ThistitleisalsoavailableinprintasISBN0-471-33368-9.FormoreinformationaboutWileyproducts,visitourwebsiteatwww.Wiley.com.ToNatalie,Gregory,Ariel,andlittleIsaacCONTENTSPREFACExviiACKNOWLEDGMENTSxxiSY
7、MBOLSUSEDINTHISBOOKxxiii1.Introduction11.1Models,Approximations,andReality11.2HowComputationalChemistryIsUsed3Bibliography4PartI.BASICTOPICS52.FundamentalPrinciples72.1Energy72.2Electrostatics82.3AtomicUnits92.4Thermod
