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Citation: Jiafei Zhang, Ge Bai, Yuxing Xu, Wenqing Wu, Ya Liu, Botao Teng. 差分电荷密度在电子结构分析中的教学实践[J]. University Chemistry, ;2022, 37(6): 210712. doi: 10.3866/PKU.DXHX202107125 shu

差分电荷密度在电子结构分析中的教学实践

Jiafei Zhang ¹ ,
Ge Bai ¹ ,
Yuxing Xu ¹ ,
Wenqing Wu ¹ ,
Ya Liu ¹ ,
Botao Teng ^1,2

1.
College of Chemistry and Life Sciences, Zhejiang Normal University, Jinhua 321004, Zhejiang Province, China;
2.
College of Chemical and Materials Science, Tianjin University of Science & Technology, Tianjin 300457, China

Received Date: 31 July 2021

差分电荷密度可以研究分子、团簇、固体材料以及分子与固体材料间相互作用导致的电荷重新分布，广泛应用于电子结构分析。作者在长期的理论研究与“密度泛函理论在化学中的应用”课程教学过程中发现，差分电荷密度计算根据研究对象和研究目标的不同，计算方法与结果也大不相同。根据研究的目标，差分电荷密度可以分为原子基、碎片基、特定对象的差分电荷密度及自旋电荷密度。如果不能正确理解其概念，选择合适的计算方法，则无法获取正确的电子结构信息。本文系统整理了常见与特殊差分电荷密度计算的类型、计算方法与适用研究体系，通过课堂教师讲解与演示、学生练习，结合探究性课后作业，使学生深入理解、掌握这一重要电子分析方法，为教学与科研提供重要支持。
- Charge density difference,
- Electronic structure,
- Density functional theory,
- Spin density
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
  Zhu, K. J.; Wang, F.; Teng, B. T.; Wen, X. D.; Fan, M. H.; Liu, X. N. J. Colloid Interface Sci. 2018, 512, 775.
6. [6]
  Teng, B. T.; Zhao, Y.; Wu, F. M.; Wen, X. D.; Chen, X. P.; Huang, W. X. Surf. Sci. 2012, 606 (15-16), 1227.
7. [7]
  Teng, B. T.; Lang, J. J.; Wen, X. D.; Zhang, C.; Fan, M. H. J. Phys. Chem. C 2013, 117 (37), 18986.
8. [8]
9. [9]
  Zhao, Y.; Teng, B. T.; Wen, X. D.; Zhao, Y.; Chen, Q. P.; Zhao, L. H.; Luo, M. F. J. Phys. Chem. C 2012, 116 (30), 15986.
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