首页> 外文期刊>journal of chemical physics >A molecular theory of solvation dynamics
【24h】

A molecular theory of solvation dynamics

机译:A molecular theory of solvation dynamics

获取原文
           

摘要

The dynamic solvation time correlation functionZ(t) is, within linear response, formulated in terms of the intermolecular solutendash;solvent interactions, without recourse to the intrinsically macroscopic concept of a cavity carved out of a dielectric medium. For interaction site models (ISM) of both the solute and the solvent, the theory relates the fluctuating polarization charge density of the solvent to the fluctuating vertical energy gap that controlsZ(t). The theory replaces the factual (or bare) solute charge distribution by a surrogate expressed in terms of the solutendash;solvent sitendash;site direct correlation functions. Calculations for solute ions in water and in acetonitrile lead toZ(t) and the second moment of the associated spectral density in good agreement with molecular dynamics simulation results in the literature. We also use the theory to calculateZ(t) for model solutes in which the lsquo;lsquo;suddenrsquo;rsquo; change of the charge distribution involves multipoles of higher order. The response is qualitatively similar in the various cases studied here.

著录项

获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号