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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-WorldProblemsDavid
2、C.YoungCytoclonalPharmaceuticsInc.AJOHNWILEY&SONS,INC.,PUBLICATIONNewYork.Chichester.Weinheim.Brisbane.Singapore.TorontoDesignationsusedbycompaniestodistinguishtheirproductsareoftenclaimedastrademarks.InallinstanceswhereJohnWiley&Sons,Inc.,isawareofaclaim,theproductnamesappearininitia
3、lcapitalorallcapitalletters.Readers,however,shouldcontacttheappropriatecompaniesformorecompleteinformationregardingtrademarksandregistration.Copyright(2001byJohnWiley&Sons,Inc.Allrightsreserved.Nopartofthispublicationmaybereproduced,storedinaretrievalsystemortransmittedinanyformorbyan
4、ymeans,electronicormechanical,includinguploading,downloading,printing,decompiling,recordingorotherwise,exceptaspermittedunderSections107or108ofthe1976UnitedStatesCopyrightAct,withoutthepriorwrittenpermissionofthePublisher.RequeststothePublisherforpermissionshouldbeaddressedtothePermis
5、sionsDepartment,JohnWiley&Sons,Inc.,605ThirdAvenue,NewYork,NY10158-0012,(212)850-6011,fax(212)850-6008,E-Mail:PERMREQ@WILEY.COM.Thispublicationisdesignedtoprovideaccurateandauthoritativeinformationinregardtothesubjectmattercovered.Itissoldwiththeunderstandingthatthepublisherisnotengag
6、edinrenderingprofessionalservices.Ifprofessionaladviceorotherexpertassistanceisrequired,theservicesofacompetentprofessionalpersonshouldbesought.ISBN0-471-22065-5ThistitleisalsoavailableinprintasISBN0-471-33368-9.FormoreinformationaboutWileyproducts,visitourwebsiteatwww.Wiley.com.ToNat
7、alie,Gregory,Ariel,andlittleIsaacCONTENTSPREFACExviiACKNOWLEDGMENTSxxiSYMBOLSUSEDINTHISBOOKxxiii1.Introduction11.1Models,Approximations,andReality11.2HowComputationalChemistryIsUsed3Bibliography4PartI.BASICTOPICS52.FundamentalPrinciples72.1Energy72.2Electrostatics82.3AtomicUnits92.4Th
8、ermod
