Citation: 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. doi: 10.12461/PKU.DXHX202405074 shu

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

Xingyuan Lu ¹ ,
Yutao Yao ¹ ,
Junjing Gu ^1,2,3 ,
Peifeng Su ^1,2,3,,

1.
College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, China;
2.
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen 361005, Fujian Province, China;
3.
State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen 361005, Fujian Province, China

Corresponding author: Peifeng Su, supi@xmu.edu.cn
Received Date: 7 May 2024
Revised Date: 14 August 2024

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.
- Energy decomposition analysis,
- Water cluster,
- Many-body effect
1. [1]
2. [2]
3. [3]
  Pearson, R. G. Chem. Rev. 1985, 85 (1), 41.
4. [4]
  Hobza, P.; Havlas, Z. Chem. Rev. 2000, 100 (11), 4253.
5. [5]
  Custelcean, R.; Jackson, J. E. Chem. Rev. 2001, 101 (7), 1963.
6. [6]
  Belkova, N. V.; Epstein. L. M.; Filippov, O. A.; Shubina, E. S. Chem. Rev. 2016, 116 (15), 8545.
7. [7]
  Mahmudov, K T.; Pombeiro, A. J. L. Chem-Eur. J. 2016, 22 (46), 16356.
8. [8]
  Weinhold; Frank; Roger A. K. Angew. Chem. Int. Ed. 2014, 53 (42), 11214.
9. [9]
  Stone, A. The Theory of Intermolecular Forces; Oxford University Press: Oxford, UK, 2013.
10. [10]
  Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94 (7), 1887.
11. [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. [12]
  Hohenstein, E. G.; Sherrill, C. D. Wires Comput. Mol. Sci. 2012, 2 (2), 304.
13. [13]
  Szalewicz, K. Wires Comput. Mol. Sci. 2012, 2 (2), 254.
14. [14]
  Jansen, G. Wires Comput. Mol. Sci. 2014, 4 (2), 127.
15. [15]
  Phipps, M. J.; Fox, T.; Tautermann, C. S.; Skylaris, C-K. Chem. Soc. Rev. 2015, 44 (10), 3177.
16. [16]
  Zhao, L.; von Hopffgarten, M.; Andrada, D. M.; Frenking, G. Wires Comput. Chem. Rev. 2018, 8 (3), e1345.
17. [17]
  Su, P.; Tang, Z.; Wu, W. Wires Comput. Chem. Rev. 2020, 10 (5), e1460.
18. [18]
  Kitaura, K.; Morokuma. K. Int. J. Quantum Chem. 1976, 10, 325.
19. [19]
  Stevens, W. J.; Fink. W. H. Chem. Phys. Lett. 1987, 139 (1), 15.
20. [20]
  Chen, W.; Gordon, M. S. J. Phys. Chem. 1996, 100 (34), 14316.
21. [21]
  Bagus, P. S.; Hermann, K.; Bauschlicher Jr., C. W. J. Chem. Phys. 1984, 80 (9), 4378.
22. [22]
  Bagus, P. S.; Illas, F. J. Chem. Phys. 1992, 96 (12), 8963.
23. [23]
  Mo, Y.; Gao, J.; Peyerimhoff, S. D. J. Chem. Phys. 2000, 112 (13), 5530.
24. [24]
  Mo, Y.; Bao. P.; Gao. J. Phys. Chem. Chem. Phys. 2011, 13 (15), 6760.
25. [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. [26]
  Mao, Y.; Horn, P. R.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2017, 19 (8), 5944.
27. [27]
  Su, P.; Li, H. J. Chem. Phys. 2009, 131 (1), 014102.
28. [28]
  Szalewicz, K.; Jeziorski, B. Mol. Phys. 1979, 38, 191.
29. [29]
  Jeziorski, B.; Moszynski, R.; Szalewicz, K. Chem. Rev. 1994, 94, 1887.
30. [30]
  Nahoko, K.; Yuji, M.; Hirotoshi, M. J. Chem. Educ. 2023, 100 (2), 647.
31. [31]
  Su, P.; Jiang, Z.; Chen, Z.; Wu, W. J. Phys. Chem. A. 2014, 118 (13), 2531.
32. [32]
  Su, P.; Tang, Z.; Wu, W. Wires Comput. Mol. Sci. 2020, 10, e1460.
33. [33]
  Hankins, D.; Moskowitz, J. W.; Stillinger, F. H. J. Chem. Phys. 1970, 53 (12), 4544.
34. [34]
  Morokuma, K.; Pedersen, L. J. Chem. Phys. 1968, 48 (7), 3275.
35. [35]
  Xantheas, S. S. J. Chem. Phys. 1994, 100 (10), 7523.
36. [36]
  Medders, G. R.; Götz, A. W.; Morales, M. A.; Bajaj, P.; Paesani, F. J. Chem. Phys. 2015, 143 (10), 104102.
37. [37]
  Dahlke, E. E; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3 (1), 46.
38. [38]
  Gregory, J. K.; Clary, D. C. J. Phys. Chem. 1996, 100 (46), 18014.
39. [39]
  Milet, A.; Moszynski, R.; Wormer, P. E.; van der Avoird, A. J. Phys. Chem. A 1999, 103 (34), 6811.
40. [40]
  Schmitt-Monreal, D.; Jacob, C. R. J. Chem. Theory Comput. 2021, 17 (7), 4144.
41. [41]
  Herman, K. M.; Xantheas, S. S. Phys. Chem. Chem. Phys. 2023, 25 (10), 7120.
42. [42]
  Dahlke, E. E.; Truhlar, D. G. J. Chem. Theory Comput. 2007, 3 (4), 1342.
43. [43]
  Heindel, J. P.; Herman, K. M.; Xantheas, S. S. Annu. Rev. Phys. Chem. 2023, 74, 337.
44. [44]
  Heindel, J. P.; Xantheas, S. S. J. Chem. Theory Comput. 2020, 16 (11), 6843.
45. [45]
  Schmitt-Monreal, D.; Jacob, C. R. J. Chem. Theory Comput. 2021, 17 (7), 4144.
46. [46]
  Nandi, A.; Qu, C.; Houston, P. L.; Conte, R.; Yu, Q.; Bowman, J. M. J. Phys. Chem. Lett. 2021, 12 (42), 10318.
47. [47]
  Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46 (7), 618.
48. [48]
  Dunning Jr, T. H. J. Chem. Phys. 1989, 90 (2), 1007.
49. [49]
  Chai, J. D.; Head-Gordon, M. J. Chem. Phys. 2008, 128 (8), 084106.
50. [50]
  Iuchi, S.; Izvekov, S.; Voth, G. A. J. Chem. Phys. 2007, 126 (12), 124505.
1. [1]
  Conghao Shi , Ranran Wang , Juli Jiang , Leyong Wang . The Illustration on Stereoisomers of Macrocycles Containing Multiple Chiral Centers via Tröger Base-based Macrocycles. University Chemistry, 2024, 39(7): 394-397. doi: 10.3866/PKU.DXHX202311034
2. [2]
  Shengwen XU , Longlong YANG , Houji CAO , Deshuang TU , Xing WEI , Changsheng LU , Hong YAN . Research progress on light-induced functionalization of polyhedral carborane clusters. Chinese Journal of Inorganic Chemistry, 2025, 41(11): 2187-2200. doi: 10.11862/CJIC.20250192
3. [3]
  Chaowei Zhao , Ting Li , Dongdong Xia , Qian Xie , Jie Fang , Yuefeng Zhang , Yu Xie , Alex K. -Y. Jen . Solvatochromic Ti-oxo clusters as cathode interlayer for efficient organic solar cells. Acta Physico-Chimica Sinica, 2026, 42(10): 100280-. doi: 10.1016/j.actphy.2026.100280
4. [4]
  Yingying Wang , Yang Yu . 基于统计能量分析的酶催化机理探究：以丝氨酸水解酶为例. University Chemistry, 2026, 41(9): 373-381. doi: 10.12461/PKU.DXHX202508066
5. [5]
  Liang TANG , Jingfei NI , Kang XIAO , Xiangmei LIU . Synthesis and X-ray imaging application of lanthanide-organic complex-based scintillators. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1892-1902. doi: 10.11862/CJIC.20240139
6. [6]
  Zhao Lu , Hu Lv , Qinzhuang Liu , Zhongliao Wang . Modulating NH₂ Lewis Basicity in CTF-NH₂ through Donor-Acceptor Groups for Optimizing Photocatalytic Water Splitting. Acta Physico-Chimica Sinica, 2024, 40(12): 2405005-0. doi: 10.3866/PKU.WHXB202405005
7. [7]
  Shihao Yang , Zhiqiang Guo , Zirui Jia , Yi Liu , Dingshuo Wang , Zengchao Li , Haifeng Li , Hua Qiu , Guanglei Wu . Precisely engineered heterointerfaces in bimetallic MOFs enable multiscale polarization synergy for efficient electromagnetic attenuation. Acta Physico-Chimica Sinica, 2026, 42(9): 100348-0. doi: 10.1016/j.actphy.2026.100348
8. [8]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
9. [9]
  Zhexue Lu , Ping Wu , Huihui Li , Libai Wen . 四“味”一体的无机及分析化学课程思政. University Chemistry, 2025, 40(6): 333-340. doi: 10.12461/PKU.DXHX202405196
10. [10]
  Junyu Peng , Feng Wang , Hongmei Yuan , Xiaoli Sun . Exploration of the “Sheep-Flock Effect” Teaching Model Based on Dual Preview: Taking Instrumental Analysis Experiment Courses in Local Universities as an Example. University Chemistry, 2025, 40(9): 310-317. doi: 10.12461/PKU.DXHX202412098
11. [11]
  Chenxu Gong , Chunfa Xu , Hong Yan , Yuanming Li , Yaofeng Yuan , Yu-wu Zhong , Keyin Ye . 核磁共振碳谱中¹⁹F-¹³C自旋耦合效应及实例分析. University Chemistry, 2026, 41(9): 457-464. doi: 10.12461/PKU.DXHX202509072
12. [12]
  Fanpeng Shang , Jiantuo Chen . 多视角分析DMPE盘状双层胶束——第38届中国化学奥林匹克(初赛)第4题解析. University Chemistry, 2025, 40(8): 388-393. doi: 10.12461/PKU.DXHX202410034
13. [13]
  Zhixin Zhou , Ran Chen , Yuanjian Zhang , Songqin Liu , Yanfei Shen . 分析化学课程本硕一体化的全英文教学改革. University Chemistry, 2025, 40(6): 64-70. doi: 10.12461/PKU.DXHX202407093
14. [14]
  Tieping CAO , Yuejun LI , Dawei SUN . Surface plasmon resonance effect enhanced photocatalytic CO₂ reduction performance of S-scheme Bi₂S₃/TiO₂ heterojunction. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 903-912. doi: 10.11862/CJIC.20240366
15. [15]
  Kexin Dong , Chuqi Shen , Ruyu Yan , Yanping Liu , Chunqiang Zhuang , Shijie Li . Integration of Plasmonic Effect and S-Scheme Heterojunction into Ag/Ag₃PO₄/C₃N₅ Photocatalyst for Boosted Photocatalytic Levofloxacin Degradation. Acta Physico-Chimica Sinica, 2024, 40(10): 2310013-0. doi: 10.3866/PKU.WHXB202310013
16. [16]
  Wenli MA , Liyan WANG , Jibo ZONG , Zhaofeng SUN , Deshuang TU , Changsheng LU , Hong YAN . Boron cluster modified gold nanoclusters for boron neutron capture therapy. Chinese Journal of Inorganic Chemistry, 2026, 42(6): 1146-1154. doi: 10.11862/CJIC.20260053
17. [17]
  Weiwei Zhang , Yongxin Ren , Hong Zhang , Ke Lu . Current Situation and Quality Improvement Measures of Undergraduate Education in Modern Analytical Testing Technology under the “Learning, Teaching, and Practicing” Trinity Concept. University Chemistry, 2025, 40(10): 78-85. doi: 10.12461/PKU.DXHX202412006
18. [18]
  Xinyu CHENG , Xinran CHEN , Fei LI , Chen CHEN , NevisNathaniel L. , Kai CHEN . 两例同构的七元瓜环基超分子自组装体的合成、Hirshfeld表面分析及其性质. Chinese Journal of Inorganic Chemistry, 2026, 42(8): 1637-1646. doi: 10.11862/CJIC.20260049
19. [19]
  Zongfei YANG , Xiaosen ZHAO , Jing LI , Wenchang ZHUANG . Research advances in heteropolyoxoniobates. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 465-480. doi: 10.11862/CJIC.20230306
20. [20]
  Huan LI , Shengyan WANG , Long Zhang , Yue CAO , Xiaohan YANG , Ziliang WANG , Wenjuan ZHU , Wenlei ZHU , Yang ZHOU . Growth mechanisms and application potentials of magic-size clusters of groups Ⅱ-Ⅵ semiconductors. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1425-1441. doi: 10.11862/CJIC.20240088

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(1647)
HTML views(232)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142