量子化学软件的应用研究  

The Study on Application of Quantum Chemistry Software

作　　者：郭瑞萍[1] 刘旭光[2] 

机构地区：[1]太原理工大学材料科学与工程学院,太原030024 [2]太原理工大学化学化工学院,太原030024

出　　处：《电脑开发与应用》2009年第8期72-74,共3页Computer Development & Applications

摘　　要：量化软件的引入对学生学习、理解、应用《结构化学》起到积极作用,激发了学生的学习动机,便于教师调整教学内容和进度,优化教学过程。通过变分法在G aussian软件包中的体现、G aussian软件计算O 2+,O 2,和O 2-的键长,对比键级的结果以及σ-π反馈键三个具体实例说明量子化学软件在《结构化学》教学中的应用,以及应用中的注意原则。The introduction of quantum chemistry program into the teaching of Structural Chemistry not only plays a positive role for students to learn, understand and apply the Structural Chemistry course but also stimulates students＇ motivation. This is helpful for teachers to adjust teaching contents and progresses and optimize teaching procedure. The application and its rules of quantum chemistry program in Structural Chemistry are also illustrated by practical examples.

关 键 词：结构化学 量子化学软件 GAUSSIAN 

分 类 号：G427[文化科学—课程与教学论]