大学化学 >> 2018, Vol. 33 >> Issue (2): 22-28.doi: 10.3866/PKU.DXHX201709001

教学研究与改革 上一篇    下一篇

在结构化学教学中增设量子化学计算实验课的探索

徐香兰*(),王翔   

  • 收稿日期:2017-09-01 发布日期:2018-01-19
  • 通讯作者: 徐香兰 E-mail:xuxianglan@ncu.edu.cn
  • 基金资助:
    江西省高等学校教学改革研究项目(JXJG-16-1-36);江西省学位与研究生教育教学改革研究项目(JXYJG-2016-015)

Exploration on Introducing Experiments of Quantum Chemistry Calculation in Structural Chemistry Teaching

Xianglan XU*(),Xiang WANG   

  • Received:2017-09-01 Published:2018-01-19
  • Contact: Xianglan XU E-mail:xuxianglan@ncu.edu.cn
  • Supported by:
    江西省高等学校教学改革研究项目(JXJG-16-1-36);江西省学位与研究生教育教学改革研究项目(JXYJG-2016-015)

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摘要：

结构化学是化学专业本科生的主干核心课程，对培养高水平人才具有重要作用。立足于学生兴趣和课程特点，本文提出在结构化学教学中增设量子化学计算实验课。紧扣教学大纲重难点，设计制作了4个基础实验，阐述了内容及实施细节。该改革让学生以计算机为仪器、应用结构化学知识来解决和理解化学问题，提升了学习兴趣和教学效果。

关键词: 化学专业本科生, Materials Studio软件, DMol3模块, 电子结构, 分子光谱

Abstract:

Structural chemistry is a main and important curriculum for undergraduates in chemistry. In this paper, based on the students' interest in learning and the characteristics of the curriculum, introducing experiments of quantum chemistry calculation were proposed and applied in structural chemistry teaching. According to the key points and difficult points in the syllabus of structural chemistry, four basic experiments of quantum chemical calculation were designed and elaborated with detailed contents and implementation details. The teaching reform enables students to solve and understand chemical problems with the knowledge of structural chemistry and the computer as the instrument, thus improving the students' learning interest and the teaching effect.

Key words: Undergraduates in chemistry, Materials Studio software, DMol3 module, Electronic structure, Molecular spectrum

MSC2000: 

  • G64