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(H2O)10团簇双层五元环结构稳定性的研究
The Stabilities of Stacked Cyclic Pentamers of (H2O)10 Cluster

DOI: 10.12677/APP.2020.105036, PP. 281-285

Keywords: (H2O)10团簇，从头计算，稳定性，振动光谱
(H2O)10, Ab Initio Calculation, Stabilities, Vibration Spectrum

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Abstract:

本文优化了(H2O)10团簇的五个双层五元环结构，比较了其稳定性，并计算了其振动频率。计算表明五个双层五元环结构几乎是简并的，当其中一层五元环中OH…O是逆时针连接，另一层是顺时针，两层五元环中氢键连接方向相反时，团簇结构能量较低。对频率计算分析表明氢键的连接方式不同，使H2O中H-O-H的弯曲振动和参与形成氢键的O-H伸缩振动不同。
In this paper, the structures of stacked cyclic pentamers of (H2O)10 clusters are optimized, and the stabilities are compared, and the vibrational frequencies are calculated. The calculations show that the structure of five stacked cyclic pentamers of (H2O)10 is almost degenerate. In the lowest energy structure, the hydrogen bonding direction in two cyclic pentamers is opposite. The calculation and analysis of the vibrational frequencies show that the bending vibrations of H-O-H and the stretching vibration of O-H which involved in the formation of hydrogen bond are different.

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