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 , 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
2. [2]
  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
3. [3]
  Yaling Chen . Basic Theory and Competitive Exam Analysis of Dynamic Isotope Effect. University Chemistry, 2024, 39(8): 403-410. doi: 10.3866/PKU.DXHX202311093
4. [4]
  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
5. [5]
  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
6. [6]
  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
7. [7]
  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
8. [8]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117
9. [9]
  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
10. [10]
  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
11. [11]
  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
12. [12]
  Xuzhen Wang , Xinkui Wang , Dongxu Tian , Wei Liu . Enhancing the Comprehensive Quality and Innovation Abilities of Graduate Students through a “Student-Centered, Dual Integration and Dual Drive” Teaching Model: A Case Study in the Course of Chemical Reaction Kinetics. University Chemistry, 2024, 39(6): 160-165. doi: 10.3866/PKU.DXHX202401074
13. [13]
  Dexin Tan , Limin Liang , Baoyi Lv , Huiwen Guan , Haicheng Chen , Yanli Wang . Exploring Reverse Teaching Practices in Physical Chemistry Experiment Courses: A Case Study on Chemical Reaction Kinetics. University Chemistry, 2024, 39(11): 79-86. doi: 10.12461/PKU.DXHX202403048
14. [14]
  Yue Wu , Jun Li , Bo Zhang , Yan Yang , Haibo Li , Xian-Xi Zhang . Research on Kinetic and Thermodynamic Transformations of Organic-Inorganic Hybrid Materials for Fluorescent Anti-Counterfeiting Application information: Introducing a Comprehensive Chemistry Experiment. University Chemistry, 2024, 39(6): 390-399. doi: 10.3866/PKU.DXHX202403028
15. [15]
  You Wu , Chang Cheng , Kezhen Qi , Bei Cheng , Jianjun Zhang , Jiaguo Yu , Liuyang Zhang . ZnO/D-A共轭聚合物S型异质结高效光催化产H₂O₂及其电荷转移动力学研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2406027-. doi: 10.3866/PKU.WHXB202406027
16. [16]
  Yan Li , Xinze Wang , Xue Yao , Shouyun Yu . Kinetic Resolution Enabled by Photoexcited Chiral Copper Complex-Mediated Alkene E→Z Isomerization: A Comprehensive Chemistry Experiment for Undergraduate Students. University Chemistry, 2024, 39(5): 1-10. doi: 10.3866/PKU.DXHX202309053
17. [17]
  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
18. [18]
  Peifeng Su , Xin Lu . Development of Undergraduate Quantum Mechanics Module in Chemistry Department under the “Double First Class” Initiative. University Chemistry, 2024, 39(8): 99-103. doi: 10.3866/PKU.DXHX202401087
19. [19]
  Jin Tong , Shuyan Yu . Crystal Engineering for Supramolecular Chirality. University Chemistry, 2024, 39(3): 86-93. doi: 10.3866/PKU.DXHX202308113
20. [20]
  Yong Shu , Xing Chen , Sai Duan , Rongzhen Liao . How to Determine the Equilibrium Bond Distance of Homonuclear Diatomic Molecules: A Case Study of H₂. University Chemistry, 2024, 39(7): 386-393. doi: 10.3866/PKU.DXHX202310102

Get Citation

PDF

XML

Metrics

PDF Downloads(702)
Abstract views(1407)
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