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1、实用文案自然键轨道(NBO)分析方法分子轨道未经定域化处理，将导致计算结果与我们通常的成键概念有所不同。例如在乙烯分子中，碳碳之间为双键，但在正则MO中，反映C与C之间成键作用的MO可能有多个，因此根据正则MO的结果，我们无法断定C—C是单键还是双键。此时，通过对正则MO的定域化处理，可以得到通常意义上的成键图像。正则MO的定域化处理方法较多，其中较为常用的是NBO方法，其使用方法是在输入文件中添加关键词：POP=NBO以乙烯分子为例：%mem=32mb#pb3lyp/3-21gpop=nbo进行NBO成键分析TheNBOanalysisofethylene0,
2、1CC,1,CCH,1,CH,2,HCCH,1,CH,2,HCC,3,180.,0H,2,CH,1,HCC,3,180.,0H,2,CH,1,HCC,4,180.,0CC=1.31477CH=1.07363HCC=121.8867EnteringLink1=C:G03Wl1.exePID=2100.Copyright(c)1988,1990,1992,1993,1995,1998,2003,Gaussian,Inc.AllRightsReserved.ThisistheGaussian(R)03program.ItisbasedonthetheGaussia
3、n(R)98system(copyright1998,Gaussian,Inc.),theGaussian(R)94system(copyright1995,Gaussian,Inc.),theGaussian92(TM)system(copyright1992,Gaussian,Inc.),theGaussian90(TM)system(copyright1990,Gaussian,Inc.),theGaussian88(TM)system(copyright1988,Gaussian,Inc.),标准文档实用文案theGaussian86(TM)system
4、(copyright1986,CarnegieMellonUniversity),andtheGaussian82(TM)system(copyright1983,CarnegieMellonUniversity).GaussianisafederallyregisteredtrademarkofGaussian,Inc.Thissoftwarecontainsproprietaryandconfidentialinformation,includingtradesecrets,belongingtoGaussian,Inc.Thissoftwareisprov
5、idedunderwrittenlicenseandmaybeused,copied,transmitted,orstoredonlyinaccordwiththatwrittenlicense.ThefollowinglegendisapplicableonlytoUSGovernmentcontractsunderDFARS:RESTRICTEDRIGHTSLEGENDUse,duplicationordisclosurebytheUSGovernmentissubjecttorestrictionsassetforthinsubparagraph(c)(1
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8、peteswiththe
