双中心势相关及其在确定偶极溶剂中有效离子-离子相互作用和介电常数中的应用。

Two-center potential correlations and its use to determine effective ion-ion interactions and dielectric permittivities in dipolar solvents.

机构信息

Theoretical Chemistry, Center for Chemistry and Chemical Engineering, P.O. Box 124, Lund S-22100, Sweden.

出版信息

J Chem Phys. 2010 Feb 28;132(8):084508. doi: 10.1063/1.3319501.

DOI:10.1063/1.3319501

PMID:20192308

Abstract

General expressions for two-center electrostatic potential correlations and its use to determine (i) the effective interaction between simple ions in a dipolar solvent and (ii) the dielectric permittivity of the solvent are proposed. Such two-center potential correlations were determined from Monte Carlo simulations of spherically confined dipolar particles embedded in a dielectric medium described by using an image charge approximation. The deduced dielectric permittivities increased with increasing dipolar moment, and at large dipole moments the effective interaction displayed an attractive first minimum.

摘要

提出了用于确定（i）偶极溶剂中简单离子之间的有效相互作用和（ii）溶剂介电常数的双中心静电势相关的一般表达式。通过使用图像电荷近似描述的介电介质中球形受限偶极粒子的蒙特卡罗模拟确定了这种双中心势相关。推导出的介电常数随着偶极矩的增加而增加，并且在大偶极矩下，有效相互作用显示出吸引力的第一极小值。