计算化学辅助无机化学课堂教学模式的探索

doi:10.3866/PKU.DXHX202003019

Abstract

Abstract:

According to the characteristics of inorganic chemistry and in view of the current problems in classroom teaching of inorganic chemistry, the computational chemistry assisted teaching model has been introduced in this paper. The implementation of this innovative model is not only helpful for students to understand the difficult knowledge of inorganic chemistry, but also popularize the practical application of computational chemistry, which provides an opportunity for the establishment of the big data platform of chemistry in colleges and universities.

Key words: Inorganic chemistry, Computational chemistry, Big data, Computational simulation software

MSC2000:

Yuejie Ai. Exploration of the Computational Chemistry Assisted Teaching Model for Classroom Teaching of Inorganic Chemistry[J].University Chemistry, 2020, 35(8): 122-128.

Figures/Tables 5

References 7

1	颜鲁婷; 唐爱伟; 刘博; 段武彪; 戴春爱; 刘莲云. 大学化学, 2015, 30 (1), 31.
2	冯雪风; 罗峰. 东华理工大学学报, 2018, 37 (3), 291. doi: 10.3969/j.issn.1674-3512.2018.03.020
3	Goh G. B. ; Hodas N. O. ; Vishnu A. J. Comput. Chem. 2017, 38, 1291. doi: 10.1002/jcc.24764
4	Alvarez-Moreno M. ; de Graaf C. ; Lopez N. ; Maseras F. ; Poblet J. M. ; Bo C. J. Chem. Inf. Model 2015, 55, 95. doi: 10.1021/ci500593j
5	陈广慧,林旺强,姜昆.大学化学, 2020, in press. doi: 10.3866/PKU.DXHX201911052
6	天津大学无机化学教研室编.无机化学.王建辉,崔建中,王兴尧,秦学,修订.北京:高等教育出版社, 2018.
7	刘言; 蔡文生; 邵学广. 科学通报, 2015, 60 (8), 694.

命令行	关键词	说明
LINK0	%NprocShared=4	节点数
	%mem=4000MB	使用4000 MB的内存空间
	%chk=Toluene.chk	chk文件名和存储路径
Route	b3lyp	计算所选择的泛函
	6-31g(d)	计算所选择的基组
	scfcon=6	计算收敛的标准
	opt	进行结构优化(opt)计算
	optcyc=500	循环最高次数为500
	scrf=(cpcm, solvent=ethanol)	使用cpcm模型计算溶剂化能，溶剂为乙醇
Title部分	Toluene	作业标题
分子说明	0 1	电荷数(0)和自旋多重度(1)

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Exploration of the Computational Chemistry Assisted Teaching Model for Classroom Teaching of Inorganic Chemistry

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