自然电子轨道NBO分析方法.docx

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自然电子轨道NBO分析方法.docx

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自然电子轨道NBO分析方法.docx

自然电子轨道NBO分析方法

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

TheNBOanalysisofethylene

0,1

C,1,CC

H,1,CH,2,HCC

H,1,CH,2,HCC,3,180.,0

H,2,CH,1,HCC,3,180.,0

H,2,CH,1,HCC,4,180.,0

CC=1.31477

CH=1.07363

HCC=121.8867

EnteringLink1=C:

\G03W\l1.exePID=2100.

AllRightsReserved.

ThisistheGaussian（R）03program.Itisbasedonthe

CarnegieMellonUniversity）.Gaussianisafederallyregistered

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Citethisworkas:

Gaussian03,RevisionB.01,

M.J.Frisch,G.W.Trucks,H.B.Schlegel,G.E.Scuseria,

M.A.Robb,J.R.Cheeseman,J.A.Montgomery,Jr.,T.Vreven,

K.N.Kudin,J.C.Burant,J.M.Millam,S.S.Iyengar,J.Tomasi,

V.Barone,B.Mennucci,M.Cossi,G.Scalmani,N.Rega,

G.A.Petersson,H.Nakatsuji,M.Hada,M.Ehara,K.Toyota,

R.Fukuda,J.Hasegawa,M.Ishida,T.Nakajima,Y.Honda,O.Kitao,

H.Nakai,M.Klene,X.Li,J.E.Knox,H.P.Hratchian,J.B.Cross,

C.Adamo,J.Jaramillo,R.Gomperts,R.E.Stratmann,O.Yazyev,

A.J.Austin,R.Cammi,C.Pomelli,J.W.Ochterski,P.Y.Ayala,

K.Morokuma,G.A.Voth,P.Salvador,J.J.Dannenberg,

V.G.Zakrzewski,S.Dapprich,A.D.Daniels,M.C.Strain,

O.Farkas,D.K.Malick,A.D.Rabuck,K.Raghavachari,

J.B.Foresman,J.V.Ortiz,Q.Cui,A.G.Baboul,S.Clifford,

J.Cioslowski,B.B.Stefanov,G.Liu,A.Liashenko,P.Piskorz,

I.Komaromi,R.L.Martin,D.J.Fox,T.Keith,M.A.Al-Laham,

C.Y.Peng,A.Nanayakkara,M.Challacombe,P.M.W.Gill,

B.Johnson,W.Chen,M.W.Wong,C.Gonzalez,andJ.A.Pople,

Gaussian,Inc.,PittsburghPA,2003.

*********************************************

Gaussian03:

x86-Win32-G03RevB.013-Mar-2003

22-Dec-2014

*********************************************

%mem=32mb

Defaultroute:

MaxDisk=2000MB

----------------------

#pb3lyp/3-21Gpop=NBO

----------------------

1/38=1/1;

2/17=6,18=5,40=1/2;

3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3;

4//1;

5/5=2,32=1,38=5/2;

6/7=2,8=2,9=2,10=2,28=1/1,7;

99/5=1,9=1/99;

LeaveLink1atMonDec2210:

12:

152014,MaxMem=4194304cpu:

0.0

（EnterC:

\G03W\l101.exe）

----------------------------

TheNBOanalysisofethylene

----------------------------

SymbolicZ-matrix:

Charge=0Multiplicity=1

C1CC

H1CH2HCC

H1CH2HCC3180.0

H2CH1HCC3180.0

H2CH1H

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