第二讲计算模型和分子几何构型

计算模型和几何构型2008年3月4日%mem=20mw%chk=/s1/dcfang/c2o2.chk%rwf=/s1/dcfang/c2o2.rwf#pub3lyp/cc-pvdzscfcon=6opt=z-matrixaaaa01CC,1,r1O,2,r2,1,a1O,3,r3,2,a2,1,180.r1=1.29953389r2=1.30667776r3=1.31129924a1=65.95769166a2=155.11646213计算模型•量子力学方法/基组HFDFT方法微扰方法组态相互作用法CICC方法多参考态方•半经验方法基组：•单ξ基组•双ξ基组•三ξ基组？•Dunning相关基组•赝势基组Gauss基组2riilmiecY一般基组H0S31.000.1873113696D+020.3349460434D-010.2825394365D+010.2347269535D+000.6401216923D+000.8137573262D+00S11.000.1612777588D+000.1000000000D+01****C0.S61.000.3047524880D+040.1834737130D-020.4573695180D+030.1403732280D-010.1039486850D+030.6884262220D-010.2921015530D+020.2321844430D+000.9286662960D+010.4679413480D+000.3163926960D+010.3623119850D+00SP31.000.7868272350D+01-0.1193324200D+000.6899906660D-010.1881288540D+01-0.1608541520D+000.3164239610D+000.5442492580D+000.1143456440D+010.7443082910D+00SP11.000.1687144782D+000.1000000000D+010.1000000000D+01D11.000.8000000000D+000.1000****部分一般基组CH06-31G(d,p)****F06-31＋G(d,p)****10SP11.000.43800D-010.10000D+010.100000D+01****#B3LYP/GenPseudo=ReadOptTestHF/6-31G(*)OptofCr(CO)601Cr0.00.00.0……CO06-31G(d)****Cr0LANL2DZ****Cr0LANL2DZ平面分子二面角：右手规则同方向：0.0，异方向：180举例：（1）乙烯分子C2H4(2)呋喃分子C4H4O(3)丁二烯的顺反结构C4H6H3C1C2H4H5H601CC1r1H1r22a1H1r22a13180.0H2r21a130.0H2r21a13180.0R1=1.36R2=1.09A1=120.0非平面分子H3C1C2H4H5H6FCFFF21345线性分子虚原子的引入：原子核电子数为0，质量为0举例：（1）HCCH(2)H2C=C=O(3)H2C=N+=NH引入虚原子的目的•避免键角180º或接近180º•保持分子对称性•利用实验数据更多的例子•写出分子H2C=C=O分子输入坐标？其中C=C:1.35C=O:1.20C-H:1.09•写出分子苯分子输入坐标C=C:1.30C-H:1.09GAUSSIAN作业类型%chk=h2o.chk#pb3lyp/6-31G**scfcon=7pop=regularH2o01HO1r1H2r11a1R1=1.04A1=104.5①单点能量计算和布局分析%chk=h2o.chk#pb3lyp/6-31G**scfcon=7opt=z-matrixH2o01HO1r1H2r11a1R1=1.04A1=104.5②优化几何构型结果分析H2O分子的布居分析