能量分解分析方法及其在水团簇多体效应中的应用

doi:10.12461/PKU.DXHX202405074

Abstract

Abstract: Energy decomposition analysis (EDA) is a quantitative theoretical method for studying molecular interactions. It has been widely applied in various fields including molecule self-assembly, drug design, mechanism of chemical reactions, and development of force fields. The existing undergraduate chemistry curriculum, however, often provides superficial explanations of molecular interactions, sometimes with inconsistencies. To deepen undergraduates’ understanding of molecular interactions, this article briefly outlines the basic concepts of EDA and introduces the representative GKS-EDA method, along with its study of multi-body effects in hexamer water systems.

Key words: Energy decomposition analysis, Water cluster, Many-body effect

Xingyuan Lu, Yutao Yao, Junjing Gu, Peifeng Su. Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters[J].University Chemistry, 2025, 40(3): 100-107.

References

[1] 周公度, 段连运. 结构化学基础. 第5版. 北京: 北京大学出版社, 2017.
[2] 花书贵, 季姣, 单靖舒, 严珺. 大学化学, 2019, 34 (1), 104.
[3] Pearson, R. G. Chem. Rev. 1985, 85 (1), 41.
[4] Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100 (11), 4253.
[5] Custelcean, R.; Jackson, J. E. Chem. Rev. 2001, 101 (7), 1963.
[6] Belkova, N. V.; Epstein. L. M.; Filippov, O. A.; Shubina, E. S. Chem. Rev. 2016, 116 (15), 8545.
[7] Mahmudov, K T.; Pombeiro, A. J. L. Chem-Eur. J. 2016, 22 (46), 16356.
[8] Weinhold; Frank; Roger A. K. Angew. Chem. Int. Ed. 2014, 53 (42), 11214.
[9] Stone, A. The Theory of Intermolecular Forces; Oxford University Press: Oxford, UK, 2013.
[10] Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94 (7), 1887.
[11] Bickelhaupt, F. M.; Baerends, E. J. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B. Eds.; Wiley: San Francisco, CA, USA, 2000; pp. 1-86.
[12] Hohenstein, E. G.; Sherrill, C. D. Wires Comput. Mol. Sci. 2012, 2 (2), 304.
[13] Szalewicz, K. Wires Comput. Mol. Sci. 2012, 2 (2), 254.
[14] Jansen, G. Wires Comput. Mol. Sci. 2014, 4 (2), 127.
[15] Phipps, M. J.; Fox, T.; Tautermann, C. S.; Skylaris, C-K. Chem. Soc. Rev. 2015, 44 (10), 3177.
[16] Zhao, L.; von Hopffgarten, M.; Andrada, D. M.; Frenking, G. Wires Comput. Chem. Rev. 2018, 8 (3), e1345.
[17] Su, P.; Tang, Z.; Wu, W. Wires Comput. Chem. Rev. 2020, 10 (5), e1460.
[18] Kitaura, K.; Morokuma. K. Int. J. Quantum Chem. 1976, 10, 325.
[19] Stevens, W. J.; Fink. W. H. Chem. Phys. Lett. 1987, 139 (1), 15.
[20] Chen, W.; Gordon, M. S. J. Phys. Chem. 1996, 100 (34), 14316.
[21] Bagus, P. S.; Hermann, K.; Bauschlicher Jr., C. W. J. Chem. Phys. 1984, 80 (9), 4378.
[22] Bagus, P. S.; Illas, F. J. Chem. Phys. 1992, 96 (12), 8963.
[23] Mo, Y.; Gao, J.; Peyerimhoff, S. D. J. Chem. Phys. 2000, 112 (13), 5530.
[24] Mo, Y.; Bao. P.; Gao. J. Phys. Chem. Chem. Phys. 2011, 13 (15), 6760.
[25] Khaliullin, R. Z.; Cobar, E. A.; Lochan, R. C.; Bell, A. T.; Head-Gordon, M. J. Phys. Chem. A. 2007, 111 (36), 8753.
[26] Mao, Y.; Horn, P. R.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2017, 19 (8), 5944.
[27] Su, P.; Li, H. J. Chem. Phys. 2009, 131 (1), 014102.
[28] Szalewicz, K.; Jeziorski, B. Mol. Phys. 1979, 38, 191.
[29] Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887.
[30] Nahoko, K.; Yuji, M.; Hirotoshi, M. J. Chem. Educ. 2023, 100 (2), 647.
[31] Su, P.; Jiang, Z.; Chen, Z.; Wu, W. J. Phys. Chem. A. 2014, 118 (13), 2531.
[32] Su, P.; Tang, Z.; Wu, W. Wires Comput. Mol. Sci. 2020, 10, e1460.
[33] Hankins, D.; Moskowitz, J. W.; Stillinger, F. H. J. Chem. Phys. 1970, 53 (12), 4544.
[34] Morokuma, K.; Pedersen, L. J. Chem. Phys. 1968, 48 (7), 3275.
[35] Xantheas, S. S. J. Chem. Phys. 1994, 100 (10), 7523.
[36] Medders, G. R.; Götz, A. W.; Morales, M. A.; Bajaj, P.; Paesani, F. J. Chem. Phys. 2015, 143 (10), 104102.
[37] Dahlke, E. E; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3 (1), 46.
[38] Gregory, J. K.; Clary, D. C. J. Phys. Chem. 1996, 100 (46), 18014.
[39] Milet, A.; Moszynski, R.; Wormer, P. E.; van der Avoird, A. J. Phys. Chem. A 1999, 103 (34), 6811.
[40] Schmitt-Monreal, D.; Jacob, C. R. J. Chem. Theory Comput. 2021, 17 (7), 4144.
[41] Herman, K. M.; Xantheas, S. S. Phys. Chem. Chem. Phys. 2023, 25 (10), 7120.
[42] Dahlke, E. E.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3 (4), 1342.
[43] Heindel, J. P.; Herman, K. M.; Xantheas, S. S. Annu. Rev. Phys. Chem. 2023, 74, 337.
[44] Heindel, J. P.; Xantheas, S. S. J. Chem. Theory Comput. 2020, 16 (11), 6843.
[45] Schmitt-Monreal, D.; Jacob, C. R. J. Chem. Theory Comput. 2021, 17 (7), 4144.
[46] Nandi, A.; Qu, C.; Houston, P. L.; Conte, R.; Yu, Q.; Bowman, J. M. J. Phys. Chem. Lett. 2021, 12 (42), 10318.
[47] Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46 (7), 618.
[48] Dunning Jr, T. H. J. Chem. Phys. 1989, 90 (2), 1007.
[49] Chai, J. D.; Head-Gordon, M. J. Chem. Phys. 2008, 128 (8), 084106.
[50] Iuchi, S.; Izvekov, S.; Voth, G. A. J. Chem. Phys. 2007, 126 (12), 124505.

Energy Decomposition Analysis and Its Application in the Many-Body Effect of Water Clusters

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0

[1]	Jiantuo Chen, Fanpeng Shang. Analysis and Tracing of Question 1 from the 38th China Chemistry Olympiad (Preliminary) [J]. University Chemistry, 2025, 40(10): 303-308.
[2]	Qingtao Niu, Xinyao Xu, Weiyue Yu, Shuxiang Meng, Zhiguo Lv, Manman Jin. Exploration and Practice of Science-Education Integration in Chemical Engineering Thermodynamics Teaching for Chemical Engineering Majors: A Case of Chemical Engineering Physical Property Data Estimation and Chemical Reaction Equilibrium [J]. University Chemistry, 2025, 40(10): 1-9.
[3]	Yutong Liu, Xuemin Jing. Research Progress on the Catalytic Conversion of Methane in the Context of the “Dual Carbon” Goals [J]. University Chemistry, 2025, 40(10): 101-113.
[4]	Zhusheng Huang, Wei Xue, Yongzheng Chang, Lianhui Wang, Zhimin Luo. Teaching Reform in Physical Chemistry Experiments: Cultivating Students’ Innovation and Practical Skills [J]. University Chemistry, 2025, 40(10): 10-16.
[5]	Linlin Wang, Gang Liu, Chunxiao Chai, Qingming Lu, Ying Ma. The Application of the 6S Concept in Standardized Management of Instrumental Analytical Chemistry Teaching Laboratories in Universities [J]. University Chemistry, 2025, 40(10): 186-193.
[6]	Yansong Xiao, Yi Huang, Xingxing Ma, Qiuling Song. The Matteson Reaction in Organic Synthesis: From Fundamentals to Frontiers [J]. University Chemistry, 2025, 40(10): 114-120.
[7]	Qian Wu, Yuanxia Lv, Zixuan Guo, Zhihao Zhao, Zhimin Zhang, Hongmei Lu. A Case Study and Practice of Research-Oriented Comprehensive Instrumental Analysis Laboratory Courses [J]. University Chemistry, 2025, 40(10): 194-202.
[8]	Yuyang Zhang, Yuqing Zhang, Quanxing Mao, Zixuan Chen, Ying Xiong. Application of Real-World Problem-Oriented Teaching Methods in Analytical Chemistry Course [J]. University Chemistry, 2025, 40(10): 17-22.
[9]	Yerong Chen, Bingbin Yang, Xinglei He, Yuqi Lin, Keyin Ye. Enzyme-Directed Evolution Enables Bioconversion of Organosilicon Compounds [J]. University Chemistry, 2025, 40(10): 121-129.
[10]	Peipei Zhu, Li Wang, Lili Chen, Xunfan Liao, Yiwang Chen. Intelligent Teaching in Analytical Chemistry: An Exploration Based on Knowledge Graphs [J]. University Chemistry, 2025, 40(10): 23-32.
[11]	Wenwen Zhang, Peichao Zhang, Conghao Gai, Xiaoyun Chai, Yan Zou, Qingjie Zhao. Unveiling Kinetics at Natural Abundance: ¹³C NMR Isotope Effect Experiments [J]. University Chemistry, 2025, 40(10): 203-207.
[12]	Yinuo Wang, Ziyu Liu, Hongxia Tan, Jun Tong, Dazhen Xu. Synthesis of Bromobenzoxazine: Introduce a Comprehensive Organic Chemistry Experiment Transformed from Undergraduate Research Innovation [J]. University Chemistry, 2025, 40(10): 208-216.
[13]	Shuting Zhuang, Lida Zhao. Teaching through Research: A Comprehensive Experiment on Carbon Quantum Dots from Microplastic Waste [J]. University Chemistry, 2025, 40(10): 217-224.
[14]	Feng Lin, Zhongxin Jin, Caiying Li, Cheng Shao, Yang Xu, Fangze Li, Siqi Liu, Ruining Gu. Preparation and Electrochemical Properties of Nickel Foam-Supported Ni(OH)₂-NiMoO₄ Electrode Material [J]. University Chemistry, 2025, 40(10): 225-232.
[15]	Ying Yang, Yonghan Wu, Zixuan Li, Lu Zhang, Rongqin Lin, Yefan Zhang, Jiquan Liu, Xiaohui Ning, Yan Li, Bin Cui. Visualization Simulation Experiment of Cyclic Voltammetry (CV) Based on Python [J]. University Chemistry, 2025, 40(10): 233-242.