THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS
THE MISSING TERM IN EFFECTIVE PAIR POTENTIALS
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DOI：
10.1021/j100308a038
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发表时间：
1987-11-19
影响因子：
--
通讯作者：
STRAATSMA, TP
中科院分区：
文献类型：
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作者：
BERENDSEN, HJC;GRIGERA, JR;STRAATSMA, TP
有效对势用于极性液体的模拟，包括极化的平均效应。这种势通常被调整以产生实验蒸发热。以前没有认识到任何极化模型中固有的自能项也应该包括在有效对势中。包括自能校正与随之而来的reparametrization的SPC（简单点电荷）模型的水产生的有效对水的潜力，如密度，径向分布函数，和扩散常数的改善。
Effective pair potentials used for simulations of polar liquids include theaverage effects of polarization. Such potentials are generally adjusted to produce the experimental heat of vaporization. It has not been recognized before that the self-energy term inherent in any polarizable model should be included in effective pair potentials as well. Inclusionof the self-energy correction with a consequent reparametrizationof the SPC (simple point charge) model of water yields an improvement of the effective pair potential for water, as exemplified by density, radial distribution functions, and diffusion constant.