Multiwfn在分子轨道理论教学中的应用  

Multiwfn Applying to the Molecular Orbital Theory Education

作　　者：罗树常[1] 郑鹏飞[1] 吴其俊[1] 刘红[1] 

机构地区：[1]毕节学院化学工程学院,贵州毕节551700

出　　处：《广东化工》2013年第20期69-70,共2页Guangdong Chemical Industry

基　　金：贵州省科技厅联合基金(No.LKB[2013]19);毕节学院教学研究改革课题(JG201114)

摘　　要：分子轨道理论是学生在学习无机化学过程较难理解和掌握的内容,文章使用gaussian和multiwfn软件对分子轨道成分和键级的计算,绘制了分子轨道能级图,并将这部分内容形象直观地呈现出来,有利于增加学生学习的主动性和积极性,提高教学质量。The molecular orbital theory is vital importance and one of the difficulties for both students and teachers. It is that the molecular orbital composition analysis and bond order analysis were calculated with the Gaussian 09 packages and the Multiwfn code. Energy levels of diatomic molecules is displayed in the figure. It is beneficial to improve the activity of students in their study, to inspire their passion to learn. The practical application indicates that it plays an active role in improving teaching quality.

关 键 词：Multiwfn 键级 无机化学 分子轨道理论 

分 类 号：G642.0[文化科学—高等教育学]