Gaussian09软件在结构化学教学中的应用:优化分子的结构  

Application of Gaussian09 in Structural Chemistry Teaching: Optimizing the Structure of Molecule

作　　者：梁锦霞[1] 

机构地区：[1]贵州师范学院贵州省纳米材料模拟与计算重点实验室,贵州贵阳550018

出　　处：《广东化工》2017年第15期287-287,共1页Guangdong Chemical Industry

摘　　要：众所周知,二茂铁的结构是经过了一系列的研究才被确认的,其在结构化学教学中也是相对抽象的重要内容,本文将借助Gaussian09量子化学计算软件对比研究具有不同点群对称性的二茂铁分子结构的能量,从而给出最稳定的构型。这一研究探索的方法有利于学生对二茂铁分子结构特点、点群对称性进行深入的理解,从而有助于教学质量的提高。As is well known, the structure of dicyclopentadienyl iron has been identified by series of experiments, and it is one of the important and relatively abstract contents in structural chemistry teaching. In this paper, we will compare the dift-＋rent energies with different molecular point groups＋ and present the most stable structure of dicyclopentadienyl iron by using Gaussian09 software, which will help students to further understand the characteristic of molecule structures and the symmetry of different point groups. This method will improve the quality of teaching.

关 键 词：Gaussian09软件 二茂铁 分子点群 

分 类 号：G4[文化科学—教育学]