Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains

doi:10.1007/s40242-014-4047-5

高等学校化学研究 ›› 2014, Vol. 30 ›› Issue (3): 447-454.doi: 10.1007/s40242-014-4047-5

Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains

HAO Jiaojiao, LI Shushi, JIANG Xiaonan, HUANG Cuiying, WANG Changsheng

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

收稿日期:2014-02-17 修回日期:2014-03-31 出版日期:2014-06-01 发布日期:2014-04-21
通讯作者: WANG Changsheng E-mail:chwangcs@lnnu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China(No.21173109), the Specialized Research Fund for the Doctoral Program of Higher Education of China (No.20102136110001), the Program for Liaoning Excellent Talents in University, China(No.LR2012037) and the Program for Leading Figures in Dalian City, China.

Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains

HAO Jiaojiao, LI Shushi, JIANG Xiaonan, HUANG Cuiying, WANG Changsheng

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

Received:2014-02-17 Revised:2014-03-31 Online:2014-06-01 Published:2014-04-21
Contact: WANG Changsheng E-mail:chwangcs@lnnu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.21173109), the Specialized Research Fund for the Doctoral Program of Higher Education of China (No.20102136110001), the Program for Liaoning Excellent Talents in University, China(No.LR2012037) and the Program for Leading Figures in Dalian City, China.

摘要/Abstract

摘要：

A model is proposed to rapidly evaluate the individual hydrogen bonding energies in linear water chains. We regarded the two O―H bonds of a water molecule as two dipoles. The magnitude of the O―H bond dipole moment can be varied due to the other water molecules' presence. An analytic potential energy function, which explicitly contains the permanent dipole-dipole interactions, the polarization interactions, the van der Waals interactions and the covalent interactions, was therefore established. The individual hydrogen bonding energies in a series of linear water chains were evaluated via the analytic potential energy function and compared with those obtained from the CP-corrected MP2/aug-cc-pVTZ calculations. The results show that the analytic potential energy function not only can produce the individual hydrogen bonding energies as accurately as the CP-corrected MP2/aug-cc-pVTZ method, but is very efficient as well, demonstrating the model proposed is reasonable and useful. Based on the individual hydrogen bonding energies obtained, the hydrogen bonding cooperativity in the linear water chains was explored and the natures of the hydrogen bonding in these water chains were discussed.

关键词: Hydrogen bond, Dipole-dipole interaction, Polarization, Covalency, Water chain, Cooperativity

Abstract:

Key words: Hydrogen bond, Dipole-dipole interaction, Polarization, Covalency, Water chain, Cooperativity

HAO Jiaojiao, LI Shushi, JIANG Xiaonan, HUANG Cuiying, WANG Changsheng. Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains[J]. 高等学校化学研究, 2014, 30(3): 447-454.

HAO Jiaojiao, LI Shushi, JIANG Xiaonan, HUANG Cuiying, WANG Changsheng. Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains[J]. Chemical Research in Chinese Universities, 2014, 30(3): 447-454.

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Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains

Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains

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