Dielectric solvation dynamics of molecules of arbitrary shape and charge distribution

被引：94

作者：

Song, XY ^{[1
]}

Chandler, D ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 06期

关键词：

D O I：

10.1063/1.475644

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new perspective of dielectric continuum theory is discussed. From this perspective a dynamical generalization of a boundary element algorithm is derived. This generalization is applied to compute the solvation dynamics relaxation function for chromophores in various solvents. Employing quantum chemical estimates of the chromophore's charge distribution, the Richards-Lee estimate of its van der Waals surface, and the measured frequency dependent dielectric constant of the pure solvent, the calculated relaxation functions agree closely with those determined by experiments. (C) 1998 American Institute of Physics.

引用

页码：2594 / 2600

页数：7

共 34 条

[11]

HSU CP, UNPUB

[12]

Jackson J. D., 1975, CLASSICAL ELECTRODYN

[13]

Jaswon M. A., 1977, Integral equation methods in potential theory and elastostatics

[14] FEMTOSECOND SOLVATION DYNAMICS OF WATER [J].