极化率
单独一对
力场(虚构)
化学物理
电负性
化学键
势能
化学
分子
极化(电化学)
计算化学
分子物理学
原子物理学
物理化学
物理
量子力学
有机化学
作者
Dong‐Xia Zhao,Zhong‐Zhi Yang
标识
DOI:10.1002/9783527829941.ch29
摘要
In the polarizable force fields, the potential energy function contains the polarization terms. The atom–bond electronegativity equalization method (ABEEM) partitions the total charge of a molecule into the condensed partial charges that not only locate on the atomic sites but also locate on the σ-bonds, π-bonds, and lone-pair sites. This method is used to build up the potential energy function of the ABEEM polarizable force field (PFF). This ABEEM PFF shows fair performance in molecular dynamic simulations for chemical and biological systems as well as in their aqueous solutions and is developing with great interest.
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