分子模拟实验实验报告甲酸的故事资料.docx

文档介绍：分子模拟实验作业——甲酸的故事一、实验部分 GAMESS 程序优化甲酸分子、一氧化碳分子和水分子的结构( HF/6-31G(d) ) H 2 O: GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = - k cal/mol (- Hartrees) HCOOH GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy =- k cal/mol (- Hartrees) CO GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = - k cal/mol (- Hartrees) E(H2O)= - E(HCOOH)= - E(CO)= - E(反应物)= - E(生成物)=- - -=- H 2O催化的五元环络合物① H 2O催化甲酸解离的五元环络合物结构图②络合物能量------------ GAMESS Interface ------------ GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = - k cal/mol (- Hartrees) E 1 =- H 2O催化的六元环络合物①络合物结构②络合物能量------------ GAMESS Interface ------------ GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) H 2O催化甲酸解离的六元环过渡态结构图 Finish @ energy = - k cal/mol (- Hartrees) E 2= - H 2O催化的七元环络合物①络合物结构②络合物能量---------- GAMESS Interface ------------ GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G(d,p) Finish @ energy = - k cal/mol (- Hartrees) E 3= - H 2O催化的八元环络合物①络合物结构②络合物能量----------- GAMESS Interface ------------ GAMESS Job: Minimize (