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arXiv 0907.2875cond-mat.stat-mechcond-mat.soft
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确定中性和带电位-位分子混合物总库仑能和介电常数的电荷密度函数之间的精确关系

Exact relations between charge-density functions determining the total Coulomb energy and the dielectric constant for a mixture of neutral and charged site-site molecules

Jocelyn M. Rodgers, John D. Weeks

摘要:

我们将Chandler [J.Chem.Phys.65,2925(1976)]关于中性位-位分子模型的介电常数的结果推广到带电和不带电分子的混合物。这提供了一个统一的推导连接离子的Stillinger-Lovett矩条件的极性物种的介电常数的标准结果,并产生用于确定总库仑能量的两点分子间电荷密度函数的小k展开的精确表达式。后者是有用的,在确定修正的热力学均匀的网站的分子模型模拟与球形截断库仑相互作用。

英文摘要:

We extend results developed by Chandler [J. Chem. Phys. 65, 2925 (1976)] for the dielectric constant of neutral site-site molecular models to mixtures of both charged and uncharged molecules. This provides a unified derivation connecting the Stillinger-Lovett moment conditions for ions to standard results for the dielectric constant for polar species and yields exact expressions for the small-k expansion of the two-point intermolecular charge-density function used to determine the total Coulomb energy. The latter is useful in determining corrections to the thermodynamics of uniform site-site molecular models simulated with spherically truncated Coulomb interactions.

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