Citation: WANG You-Juan, ZHAO Dong-Bo, RONG Chun-Ying, LIU Shu-Bin. Towards Understanding the Origin and Nature of the Conformational Stability of Water Clusters：a Density Functional Theory and Quantum Molecular Dynamics Study[J]. Acta Physico-Chimica Sinica, ;2013, 29(10): 2173-2179. doi: 10.3866/PKU.WHXB201308272 shu

Towards Understanding the Origin and Nature of the Conformational Stability of Water Clusters：a Density Functional Theory and Quantum Molecular Dynamics Study

1.
1 Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China) and Key Laboratory of Resource Fine-Processing and Advanced Materials of Hunan Province, College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, P. R. China;
2 Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, U.S.A.

Received Date: 27 June 2013
Available Online: 27 August 2013
Fund Project: 杰出人才项目(23040609) (23040609)湖南省研究生创新项目(CX2012B223)以及湖南省高等教育机构科技创新研究团队项目资助 (CX2012B223)

To find out what interaction dictates the molecular stability is essential, yet still controversial even for simplest molecules. Here, using water cluster as an example, we employ quantum molecular dynamics to generate a total of 185 conformations for octamer water clusters and then employ two energy partition schemes from density functional theory to pinpoint the principles verning their stability. We found that their stability is strongly correlated with steric repulsion and exchange-correlation interactions. Explanations using two different quantities are also proposed (with the correlation coefficient larger than 0.99). This work sheds light to the fundamental understanding towards the origin and nature of molecular conformational stability for water clusters and other molecular complexes formed through intermolecular interactions.
- Water cluster,
- Quantum molecular dynamics,
- Density functional theory,
- Steric effect,
- Exchange-correlation energy
1. [1]
  
  (1) Liu, S. B. J. Phys. Chem. A 2013, 117, 962. doi: 10.1021/jp312521z
2. [2]
  (2) Pophristic, V.; odman, L. Nature 2001, 411, 565. doi: 10.1038/35079036
3. [3]
  (3) Bickelhaupt, F. M.; Baerends, E. J. Angew. Chem. Int. Edit.2003, 42, 4183.
4. [4]
  (4) Weinhold, F. Angew. Chem. Int. Edit. 2003, 42, 4188.
5. [5]
  (5) Mo, Y. R. Nat. Chem. 2010, 2, 666. doi: 10.1038/nchem.721
6. [6]
  (6) Mo, Y.; Gao, J. Accounts Chem. Res. 2007, 40, 113. doi: 10.1021/ar068073w
7. [7]
  (7) Parr, R. G.; Yang, W. Density Functional Theory of Atoms Molecules; Oxford University Press: NewYork, 1989.
8. [8]
  (8) Geerlings, P.; De Proft, F.; Langenaeker, W. Chem. Rev. 2003,103, 1793. doi: 10.1021/cr990029p
9. [9]
  (9) Liu, S. B. Acta Phys. -Chim. Sin. 2009, 25, 590. [刘述斌. 物理化学学报, 2009, 25, 590.] doi: 10.3866/PKU.WHXB20090332
10. [10]
  (10) Levy, M.; Perdew, J. P. Phys. Rev. A 1985, 32, 2010. doi: 10.1103/PhysRevA.32.2010
11. [11]
  (11) Liu, S. B.; Parr, R. G. Phys. Rev. A 1996, 53, 2211. doi: 10.1103/PhysRevA.53.2211
12. [12]
  (12) Liu, S. B.; Nagy, A.; Parr, R. G. Phys. Rev. A 1999, 59, 1131.doi: 10.1103/PhysRevA.59.1131
13. [13]
  (13) Liu, S. B.; Morrison, R. C.; Parr, R. G. J. Chem. Phys. 2006,125, 174109. doi: 10.1063/1.2378769
14. [14]
  (14) Liu, S. B. J. Chem. Phys. 2007, 126, 244103. doi: 10.1063/1.2747247
15. [15]
  (15) March, N. H. Phys. Lett. A 1986, 113, 476. doi: 10.1016/0375-9601(86)90123-4
16. [16]
  (16) Holas, A.; March, N. H. Phys. Rev. A 1991, 44, 5521. doi: 10.1103/PhysRevA.44.5521
17. [17]
  (17) von Weizsäcker, C. F. Z. Phys. 1935, 96, 431. doi: 10.1007/BF01337700
18. [18]
  (18) Weisskopf, V. F. Science 1975, 187, 605. doi: 10.1126/science.187.4177.605
19. [19]
  (19) Liu, S. B. Phys. Rev. A 1996, 54, 4863. doi: 10.1103/PhysRevA.54.4863
20. [20]
  (20) Liu, S. B.; Parr, R. G. Phys. Rev. A 1997, 55, 1792. doi: 10.1103/PhysRevA.55.1792
21. [21]
  (21) Tsirelson, V. G.; Stash, A. I.; Liu, S. B. J. Chem. Phys. 2010,133, 114110. doi: 10.1063/1.3492377
22. [22]
  (22) Liu, S. B. J. Chem. Phys. 2007, 126, 191107. doi: 10.1063/1.2741244
23. [23]
  (23) Esquivel, R. O.; Liu, S. B.; Angulo, J. C.; Dehesa, J. S.; Antolín,J.; Molina-Espíritu, M. J. Phys. Chem. A 2011, 115, 4406. doi: 10.1021/jp1095272
24. [24]
  (24) Liu, S. B.; vind, N. J. Phys. Chem. A 2008, 112, 6690. doi: 10.1021/jp800376a
25. [25]
  (25) Liu, S. B.; vind, N.; Pedersen, L. G. J. Chem. Phys. 2008,129, 094104. doi: 10.1063/1.2976767
26. [26]
  (26) Liu, S. B.; Hu, H.; Pedersen, L. G. J. Phys. Chem. A 2010, 114,5913. doi: 10.1021/jp101329f
27. [27]
  (27) Ess, D. H.; Liu, S. B.; De Proft, F. J. Phys. Chem. A 2010, 114,12952. doi: 10.1021/jp108577g
28. [28]
  (28) Huang, Y.; Zhong, A. G.; Yang, Q.; Liu, S. B. J. Chem. Phys.2011, 134, 084103. doi: 10.1063/1.3555760
29. [29]
  (29) Zhao, D. B.; Rong, C. Y.; Jenkins, S.; Kirk, S. R.; Yin, D. L.;Liu, S. B. Acta Phys. -Chim. Sin. 2013, 29, 43. [赵东波, 荣春英,苏曼,苏文,尹笃林, 刘述斌.物理化学学报, 2013, 29,43.] doi: 10.3866/PKU.WHXB201211121
30. [30]
  (30) Tsirelson, V. G.; Stash, A. I.; Karasiev, V. V.; Liu, S. B. Comp. Theor. Chem. 2013, 1006, 92. doi: 10.1016/j.comptc.2012.11.015
31. [31]
  (31) Torrent-Sucarrat, M.; Liu, S. B.; De Proft, F. J. Phys. Chem. A2009, 113, 3698. doi: 10.1021/jp8096583
32. [32]
  (32) Liu, S. B. J. Chem. Sci. 2005, 117, 477; Zhong, A. G.; Rong, C.Y.; Liu, S. B. J. Phys. Chem. A 2007, 111, 3132. doi: 10.1007/BF02708352
33. [33]
  (33) Valiev, M.; Bylaska, E. J.; vind, N.; Kowalski, K.; Straatsma,T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.;Windus, T. L.; de Jong, W. Comput. Phys. Commun. 2010, 181,1477.
34. [34]
  (34) Maeda, S.; Ohno, K. J. Phys. Chem. A 2007, 111, 4527. doi: 10.1021/jp070606a
35. [35]
  (35) Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215. doi: 10.1007/s00214-007-0310-x
36. [36]
  (36) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al . Gaussian 09,Revision C. 01; Gaussian, Inc.: Wallingford, CT, 2009.
37. [37]
  (37) Kitaura, K.; Morokuma, K. Int. J. Quantum Chem. 1976, 10,325.
1. [1]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
2. [2]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
3. [3]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
4. [4]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
5. [5]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
6. [6]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
7. [7]
  Supin Zhao , Jing Xie . Understanding the Vibrational Stark Effect of Water Molecules Using Quantum Chemistry Calculations. University Chemistry, 2025, 40(3): 178-185. doi: 10.12461/PKU.DXHX202406024
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]
  Shule Liu . Application of SPC/E Water Model in Molecular Dynamics Teaching Experiments. University Chemistry, 2024, 39(4): 338-342. doi: 10.3866/PKU.DXHX202310029
10. [10]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
11. [11]
  Shanghua Li , Malin Li , Xiwen Chi , Xin Yin , Zhaodi Luo , Jihong Yu . 基于高离子迁移动力学的取向ZnQ分子筛保护层实现高稳定水系锌金属负极的构筑. Acta Physico-Chimica Sinica, 2025, 41(1): 2309003-. doi: 10.3866/PKU.WHXB202309003
12. [12]
  Jia Zhou . Constructing Potential Energy Surface of Water Molecule by Quantum Chemistry and Machine Learning: Introduction to a Comprehensive Computational Chemistry Experiment. University Chemistry, 2024, 39(3): 351-358. doi: 10.3866/PKU.DXHX202309060
13. [13]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
14. [14]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
15. [15]
  Yanglin Jiang , Mingqing Chen , Min Liang , Yige Yao , Yan Zhang , Peng Wang , Jianping Zhang . Experimental and Theoretical Investigations of Solvent Polarity Effect on ESIPT Mechanism in 4′-N,N-diethylamino-3-hydroxybenzoflavone. Acta Physico-Chimica Sinica, 2025, 41(2): 100012-. doi: 10.3866/PKU.WHXB202309027
16. [16]
  Jiayu Gu , Siqi Wang , Jun Ling . Kinetics of Living Copolymerization: A Brief Discussion. University Chemistry, 2025, 40(4): 100-107. doi: 10.12461/PKU.DXHX202406012
17. [17]
  Yongming Zhu , Huili Hu , Yuanchun Yu , Xudong Li , Peng Gao . Construction and Practice on New Form Stereoscopic Textbook of Electrochemistry for Energy Storage Science and Engineering: Taking Basic Course of Electrochemistry as an Example. University Chemistry, 2024, 39(8): 44-47. doi: 10.3866/PKU.DXHX202312086
18. [18]
  Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
19. [19]
  Yeyun Zhang , Ling Fan , Yanmei Wang , Zhenfeng Shang . Development and Application of Kinetic Reaction Flasks in Physical Chemistry Experimental Teaching. University Chemistry, 2024, 39(4): 100-106. doi: 10.3866/PKU.DXHX202308044
20. [20]
  Yanan Jiang , Yuchen Ma . Brief Discussion on the Electronic Exchange Interaction in Quantum Chemistry Computations. University Chemistry, 2025, 40(3): 10-15. doi: 10.12461/PKU.DXHX202402058

Get Citation

PDF

XML

Metrics

PDF Downloads(702)
Abstract views(1503)
HTML views(101)

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