Citation: YANG Wei, LI Xiao-Lei, WANG Chang-Sheng. Dependence of the Many-Body Interaction Strength in Water Clusters (H₂O)_n on the Water-Water Distance[J]. Acta Physico-Chimica Sinica, ;2015, 31(12): 2285-2293. doi: 10.3866/PKU.WHXB201510191 shu

Dependence of the Many-Body Interaction Strength in Water Clusters (H₂O)_n on the Water-Water Distance

1.
School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning Province, P. R. China

Corresponding author: WANG Chang-Sheng,
Received Date: 10 August 2015
Available Online: 19 October 2015
Fund Project: 国家自然科学基金(21173109) (21173109) 辽宁省优秀人才基金(Lr2012037) (Lr2012037)

The total interaction energies and two-, three-, and four-body interaction energies of water clusters (H₂O)_n (n = 8, 10, 16, 20, 22, 24) are obtained from MP2/aug-cc-pVTZ calculations including the basis set superposition error (BSSE) correction. The calculation results show that the two-body interaction energies contribute more than 70% to the total interaction energy, the three-body interaction energies contribute up to 25%, the four-body interaction energies sometimes contribute up to 3%, and other many-body interaction energies always contribute less than 0.5%. It is also found that about 99.4% of the total interaction energies can be reproduced when some special two-, three-, and four-body interactions are considered. These interactions are the two-body interactions where the distance between two water molecules is less than 0.68 nm, the three-body interactions where the nearest water-water distance among three water molecules is less than 0.31 nm, and the four-body interactions where the nearest water-water distance among four water molecules is less than 0.31 nm. Our investigation results suggest that a reliable method, aimed at modeling biosystems, should possess the ability to correctly simulate these special two-, three-, and four-body interactions.
- Water cluster,
- Two-body interaction,
- Three-body interaction,
- Four-body interaction
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沈阳化工大学材料科学与工程学院沈阳 110142

Dependence of the Many-Body Interaction Strength in Water Clusters (H2O)n on the Water-Water Distance

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通讯作者: 陈斌, bchen63@163.com

Dependence of the Many-Body Interaction Strength in Water Clusters (H₂O)_n on the Water-Water Distance