EET讲义-BLD方法介绍-Al.doc

EET讲义-BLD方法-以Al为例讲解关于Al：123456nc11.03301.17342.52962.89703.0R(1)1.1901.1901.1901.1901.1901.190Al: a0=4.0488110 R=2.8629100 R=a0=4.0488 R(1)=1.190 1. 实验键距D(nA)=2.8629D(nB)=4.04882. I值110键 IA=12100键 IB=63. 键距方程D(nA)=2R(1)-(nA)D(nB)=2R(1)-(nB)=0.7104. r方程rB=nB-nA=D(nA)-D(nB)/ =0.710由实验键距导出：rB=(2.8629-4.0488)/0.710=-1.6703rB=0.02145. 选杂阶，并计算n =1 nc=1nA=nB=0.0018 =2 nc=1.0330nA=nB=0.0018 =3 nc=1.1734nA=nB=0.0021 =4 nc=2.5296nA=nB=0.0045 =5 nc=2.8970nA=nB=0.0051 =6 nc=3nA=nB=0.00536. 理论键距=1 (nA)=2R(1)-nA=21.190-0.710(0.0824)=3.1497(nB)=4.3288=2(nA)=21.190-0.710(0.0852)=3.1394(nB)=4.3088=3(nA)=21.190-0.710(0.0967)=3.100(nB)=4.2812=4(nA)=21.190-0.710(0.2086)=2.8633(nB)=4.0462=5(nA)=21.190-0.710(0.2389)=2.8215(nB)=4.0076=6(nA)=21.190-0.710(0.2474)=2.8107(nB)=3.9967. 判据=1|D(nA)- (nA)|=|2.8629-3.1497|=0.2868|D(nB)- (nB)|=|4.0488-4.3288|=0.28=2|D(nA)- (nA)|=|2.8629-3.1394|=0.2765|D(nB)- (nB)|=|4.0488-4.3088|=0.26=3|D(nA)- (nA)|=|2.8629-3.100|=0.2371|D(nB)- (nB)|=|4.0488-4.2812|=0.2324=4|D(nA)- (nA)|=|2.8629-2.8633|=0.0004|D(nB)- (nB)|=|4.0488-4.0462|=0.0026=5|D(nA)- (nA)|=|2.8629-2.8215|=0.0414|D(nB)- (nB)|=|4.0488-4.0076|=0.0412=6|D(nA)- (nA)|=|2.8629-2.8107|=0.0522|D(nB)- (nB)|=|4.0488-3.996|=0.0528杂化表123456Ch10.98350.91330.23520.05150Ct00.01650.08670.76480.948