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.
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