Citation: Xiaolong Zhang, Mingshan Jin, Shaoli Liu, Bingfei Yan, Yun Li. Constructing High-Precision Potential Energy Surfaces Based on Physical Models: A Comprehensive Computational Chemistry Experiment[J]. University Chemistry, 2025, 40(10): 257-262. doi: 10.12461/PKU.DXHX202411049
基于物理模型构建高精度势能面——介绍一个计算化学综合实验
English
Constructing High-Precision Potential Energy Surfaces Based on Physical Models: A Comprehensive Computational Chemistry Experiment
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-
[1]
朱文涛. 基础物理化学(下册). 北京: 清华大学出版社, 2011.
-
[2]
孙冰清, 张婷, 刘磊. 化学教育(中英文), 2023, 44 (20), 103.
-
[3]
Jiang, B.; Guo, H. J. Chem. Phys. 2013, 139, 054112.Jiang, B.; Guo, H. J. Chem. Phys. 2013, 139, 054112.
-
[4]
Chen, R.; Shao, K.; Fu, B.; Zhang, D. H. J. Chem. Phys. 2020, 152, 204307.Chen, R.; Shao, K.; Fu, B.; Zhang, D. H. J. Chem. Phys. 2020, 152, 204307.
-
[5]
Jiang, B.; Guo, H. Phys. Rev. Lett. 2015, 114, 166101.Jiang, B.; Guo, H. Phys. Rev. Lett. 2015, 114, 166101.
-
[6]
Shi, H.; Liu, T.; Fu, Y.; Wu, H.; Fu, B.; Zhang, D. H. Chin. J. Chem. Phys. 2022, 35, 443.Shi, H.; Liu, T.; Fu, Y.; Wu, H.; Fu, B.; Zhang, D. H. Chin. J. Chem. Phys. 2022, 35, 443.
-
[7]
Li, Y.; Zhai, Y.; Li, H. J. Chem. Theory Comput. 2023, 19, 1421.Li, Y.; Zhai, Y.; Li, H. J. Chem. Theory Comput. 2023, 19, 1421.
-
[8]
Zhang, X. L.; Ma, Y. T.; Zhai, Y.; Li, H. J. Chem. Phys. 2018, 139, 164315.Zhang, X. L.; Ma, Y. T.; Zhai, Y.; Li, H. J. Chem. Phys. 2018, 139, 164315.
-
[9]
张恒, 贾春江, 宋其圣, 苑世领. 化学教育(中英文)2023, 44 (20), 121.
-
[10]
袁汝明, 傅钢, 韩国彬. 大学化学, 2011, 26 (3), 47.
-
[11]
周佳. 大学化学, 2024, 39 (3), 351.
-
[12]
李辉, 钱虎军, 曲泽星, 朱有亮, 李延春, 翟羽. 化学教育(中英文), 2022, 43 (14), 86.
-
[13]
Li, H.; Zhang, X. L.; Le Roy R. J.; Roy P.-N. J. Chem. Phys. 2013, 139, 164315.Li, H.; Zhang, X. L.; Le Roy R. J.; Roy P.-N. J. Chem. Phys. 2013, 139, 164315.
-
[14]
Werner, H. J.; Knowles, J. R.; Knizia, G.; Manby, F. R.; Schutz, M. MOLPRO Version 2012.1; MOLPRO: Stuttgart, Germany, 2012.Werner, H. J.; Knowles, J. R.; Knizia, G.; Manby, F. R.; Schutz, M. MOLPRO Version 2012.1; MOLPRO: Stuttgart, Germany, 2012.
-
[15]
Le Roy R. J. betaFIT 2.0. [2025-05-14]. http://leroy.uwaterloo.ca/programs/Le Roy R. J. betaFIT 2.0. [2025-05-14]. http://leroy.uwaterloo.ca/programs/
-
[16]
Moszynski, R.; Korona, T. ;Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 1995, 103, 321.Moszynski, R.; Korona, T. ;Wormer, P. E. S.; van der Avoird, A. J. Chem. Phys. 1995, 103, 321.
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