Citation: Ruoxi Liu, Leyao Wang, Suneng Liu, Beiyan Zeng, Ruimin Bi, Zhihui Zhang. 一道无机化学习题的量子化学研究——P₄^2-团簇的结构搜索与性质[J]. University Chemistry, ;2022, 37(11): 211201. doi: 10.3866/PKU.DXHX202112011 shu

一道无机化学习题的量子化学研究——P₄^2-团簇的结构搜索与性质

School of Petrochemical Engineering, Changzhou University, Changzhou 213164, Jiangsu Province, China

Corresponding author: Zhihui Zhang, zhangzh@cczu.edu.cn
Received Date: 1 December 2021

从量子化学角度深入探究并拓展一道本科无机化学问题。介绍P₄^2-原子团簇，详细呈现P₄^2-团簇结构搜索、过渡态搜索，计算稳定构型的Gibbs自由能过程；从量子化学角度分析P₄^2-团簇及过渡态的结构，计算结构的电子定域化函数（Electron Localization Function，ELF）及作盆分析阐述体系离域情况并讨论孤对芳香性的特点。
- Cluster,
- Computational chemistry,
- Transition state search,
- Electron localization function,
- Aromaticity
1. [1]
  Gillespie, R. J.; Nyholm, R. S. Q. Rev. Chem. Soc. 1957, 11 (4), 339.
2. [2]
3. [3]
4. [4]
5. [5]
  Alexandrova, A. N.; Bouchard, L.-S. Sub-Nano Clusters:The Last Frontier of Inorganic Chemistry. In Advances in Chemical Physics;Rice, S. A., Dinner, A. R. Eds.; John Wiley & Sons:New Jersey, USA, 2014; pp. 73-100.
6. [6]
7. [7]
8. [8]
9. [9]
  Kraus, F.; Aschenbrenner, J. C.; Korber, N. Angew. Chem. Int. Ed. 2003, 42 (34), 4030.
10. [10]
  Kraus, F.; Hanauer, T.; Korber, N. Inorg. Chem. 2006, 45 (3), 1117.
11. [11]
  Adamo, C.; Barone, V. Chem. Phys. Lett. 1998, 298 (1), 113.
12. [12]
  Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7 (18), 3297.
13. [13]
  Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87 (10), 5968.
14. [14]
  Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157 (6), 479.
15. [15]
  Papajak, E.; Truhlar, D. G. J. Chem. Theory Comput. 2011, 7 (1), 10.
16. [16]
  Lu, T. Molclus Program, Version 1.9.9.5.[2021-07-26]. http://www.keinsci.com/research/molclus.html
17. [17]
  Stewart, J. J. P. MOPAC2016; Stewart Computational Chemistry:Colorado Springs, CO, 2016.
18. [18]
  Korth, M. J. Chem. Theory Comput. 2010, 6 (12), 3808.
19. [19]
  Frisch, M.; Trucks, G.; Schlegel, H.; Scuseria, G.; Robb, M.; Cheeseman, J.; Scalmani, G.; Barone, V.; Petersson, G.; Nakatsuji, H.; et al. Gaussian 09, Rev. D.01; Gaussian, Inc.:Wallingford, CT, USA, 2016.
20. [20]
  Galvão, B. R. L.; Viegas, L. P. J. Phys. Chem. A 2019, 123 (48), 10454.
21. [21]
  Oger, E.; Crawford, N. R. M.; Kelting, R.; Weis, P.; Kappes, M. M.; Ahlrichs, R. Angew. Chem. Int. Ed. 2007, 46 (44), 8503.
22. [22]
  Mayer, I. Chem. Phys. Lett. 1983, 97 (3), 270.
23. [23]
  Lu, T. TSTcalculator.[2021-07-26]. http://sobereva.com/310
24. [24]
  Hammond, G. S. J. Am. Chem. Soc. 1955, 77 (2), 334.
25. [25]
  Becke, A. D.; Edgecombe, K. E. J. Chem. Phys. 1990, 92 (9), 5397.
26. [26]
  Santos, J.; Tiznado, W.; Contreras, R.; Fuentealba, P. J. Chem. Phys. 2004, 120 (4), 1670.
27. [27]
  Lu, T.; Chen, F. J. Comput. Chem. 2012, 33 (5), 580.
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一道无机化学习题的量子化学研究——P42-团簇的结构搜索与性质

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一道无机化学习题的量子化学研究——P₄^2-团簇的结构搜索与性质