分子模拟实验额外文献作业.docx

许嘉卉 化基一班 2010301040009氢键相互作用及过渡态的优化H2O1、 甲酸和水分子形成的络合物的构型优化HCOOH - H2O + CO设计的过渡态如下- GAMESS Interface -GAMESS Job: Minimize (Energy/Geometry) UHF/6-31G(d)Finish energy = -166150.964067 Kcal/Mol (-264.778634 Hartrees)-2、 尿素和水形成氢键- GAMESS Interface -GAMESS Job: Minimize (Energy/Geometry) UHF/6-31G(d)Finish energy = -188258.689979 Kcal/Mol (-300.009567 Hartrees)-3、3O+2CH2OH平衡键长1.366- GAMESS Interface -GAMESS Job: Minimize (Energy/Geometry) UHF/6-31G(d)Finish energy = -118776.493623 Kcal/Mol (-189.282548 Hartrees)-扫描- GAMESS Interface -GAMESS Job: Minimize (Energy/Geometry) UHF/6-31G(d)Finish energy = -46927.58803 Kcal/Mol (-74.783934 Hartrees)键长Energy(Kcal/Mol)1.3-118774.23121.366-118776.4936231.4-118776.02491.5-118770.26231.6-118760.51651.65-118754.88731.68-118751.40251.72-118746.73901.8-118737.98091.88-118731.09723O+2CH2OH-118720.1110-生成醛的过渡态：- GAMESS Interface -GAMESS Job: Optimize to Transition State UHF/6-31G(d)Finish energy = -118742.639222 Kcal/Mol (-189.228597 Hartrees)-过渡态的确定虚频为272.84 I 1 2 3 4 5 FREQUENCY: 272.84 I 208.13 26.24 15.82 13.97 REDUCED MASS: 10.74103 5.35183 8.27579 8.31406 8.05505 IR INTENSITY: 5.18451 0.06758 0.01497 0.01009 0.03495 6 7 8 9 10 FREQUENCY: 57.81 262.92 297.45 520.05 923.21 REDUCED MASS: 6.68774 3.17727 1.02681 4.63662 1.22834 IR INTENSITY: 0.08217 1.03754 2.85461 0.67520 0.01894 11 12 13 14 15 FREQUENCY: 1055.85 1157.41 1257.13 1438.30 1639.96 REDUCED MASS: 1.14502 1.25540 1.10513 1.88731 1.79969 IR INTENSITY: 0.17598 0.02378 0.44347 2.26790 1.15950 16 17 18 FREQUENCY: 3275.58 3389.89 3954.48 REDUCED MASS: 1.05075 1.11678 1.06988 IR INTENSITY: 0.11542 0.00404 0.58203心得体会:溶剂化效应(1) 其相互作用：a.成键作用 b.长程相互作用(2) 对溶剂化效应的模拟可