搜索
11.,hEhp==2.,,,,xyzxphyphzphtEh????????1.1(,,,)xyzt(,,)xyz***ddM.Born?=*22.211221122???()AcccAcA+=+**2121??()d()dAA=123.3A?Aa?Aa=Aaa?A?A24.412,,,n1122nniiicccc=+++=A**?ddAA=5.5PauliSchr?dinger1.Schr?dinger222d2dEmx-==2()sin()nnxxll=2228nnhEml=123453Schr?dinger1.Hamilton21?2ZHr=-?-2.Schr?dingern,l,m()(,)nlmnllmRrY=:0:1:n:0:1:1ln-::1:mll-ll2?,,zHll2420222(),,81nZEllmneh=+-==zn3.1n-1nl--l22()()DrrRr=()dDrr~drrr+()nl-spp,p,pxyz1.Hamilton2111?22iiiijiijZHrr=-?-+2.Hamilton1ijrSchr?dingerSlater3.Slater411|2,2|3,3|3|4,4|4|4|5,5|sspspdspdfsp20=30.35=1s0.30=4sp0.85df1.0051.00=4.()2**213.6,,iiiiiijjZEZZn=-=-=1.1212:||:1:jjjjj-+SLSLJjjjJ2.21SL+21SJL+L012345SPDFGH3.Hund1S2SL3SLJJ4.21J+:(:1:)JmJJ-Jm50S?=0,1L?=0'0LL=??=50,1J?=0'0JJ=??=0,1Jm?=0J?=0'0JJmm=??=6?H0E*0*?ddHEE=1.1122nnccc=+++12,,,n12,,,nccc2.LCAOMO1111121211212122222211220nnnnnnnnnnnnHSEHSEHSEHSEHSEHSEHSEHSEHSE------=---##%#*?dijijHH=ij=ij*dijijS=ij=1iiS=ijnn0ijS0ijS=3.z71z2,,zzspd2z,;,xxzyyzpdpd3z2222xyxyxyxydddd----4.22pp22pp5.22O,B1.0122(1)8JhEJJI=+2Ir=1212mmmm=+21J?=3J2(1)BJ=+2.011()0,1,2,2Eh=+=21?=3.Raman4.-81.2.3.4.12nn345{,,,}GABC412EAAEEAA==3A1A-11AAAAE--==4()()ABCABC=1.vChD92.31n2CD3CA.nhCBnvCnC4DA.nhDBndDnD3.134TAhTBddTT243OhOO356IhII412hhiCCsCC==1.,,TOI2.10VSEPR1.=+=H1OSN2.123452----3V---4V--5T6TV7sps,phD23CO,N-sp2s,px,py3hD33BF,SOsp3s,px,py,pzdT4CHdsp2sp2d22xyd-,s,px,py4hD24Ni(CN)-dsp3sp3d2zd,s,px,py,pz3hD5PFdsp3sp3d22xyd-,s,px,py,pz4vC5IFd2sp3sp3d22zd,22xyd-,s,px,py,pzhO6SF11HMOpziiHijH0ijS1iiS=0()ijSij=12ikikknc=kiknkikcki2ijkikjkkPncc=3maxiijjFFP=-nmmpn()HOMOLUMOHOMOLUMO122CLUMOLUMO13MLMLnMLML1.MM-2.1.2.MLL5d?PP?P?3.4.ML14MLM222xyzx-y:s,p,p,d,dxyyzxz:d,d,d*ge2gt??PP?P?-xyyzxzd,d,d*-151.123FEVF+V=E+24:2.(1).(2).(3).3=+(1).16a2a3a4aTm=ma(m=0,1,2,)(2).Tmn=ma+nb(m,n=0,1,2,(3).Tmnp=ma=nb+pc(m,n,p=0,1,2,4(1).aa=|a|,(2).ab2(3).abca=b=cabcPIFa=bcabbcab=120h17a=bcabcPIabcabcPIFca=b=c==12090abc==90abc901abc21uvw,r,ra,b,c,r=ua+vb+wcuvw2[uvw],[uvw],u,v,w3[uvw]ua+vb+wc3(hkl)3x,y,z,3r,s,t(a,b,c)111rst::111rst::=h:k:l,(hkl),(hkl)4d(hkl)(hkl)2d(hkl)18:d(hkl)=ahkl()222++,(hkl)h,k,l,,,1.1,,,:CnCnnL()mMiiiISnSnnL()I,,,,,,n,n=1,2,3,4,6,:iI1mM21L(0)2L(180)3L(120)3=I+33+m=64L(90)6L(60)194L(90)I232,,:,,,(5,7,.....),,,,3232,32::,,:,,2.,,,1,:(t)(T),-(T)niL(2n),T(ina)(n=1,2,3,4,6,i=1,2,...,n),,nini=L(2n).T(ina)=1,2,3,4,5;i=1,2,3,...,n,:abc,abc12ab2120c21;n:a12a,b12b,1212ab+(121212abc++);d:1414ab2230,,,230,230