Rapid Evaluation of Individual Hydrogen Bonding Energies in Linear Water Chains  

作　　者：HAO Jiaojiao LI Shushi JIANG Xiaonan HUANG Cuiying WANG Changsheng 

机构地区：[1]School of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, P. R. China

出　　处：《Chemical Research in Chinese Universities》2014年第3期447-454,共8页高等学校化学研究（英文版）

基　　金：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：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 mo- ment 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 hy- drogen 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.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 mo- ment 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 hy- drogen 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 

分 类 号：O482[理学—固体物理] O561.3[理学—物理]