On the calculation of dynamical properties of solvated electrons by maximum entropy analytic continuation of path integral Monte Carlo data

被引:85
作者
Gallicchio, E
Berne, BJ
机构
[1] Department of Chemistry, Columbia University, New York
关键词
D O I
10.1063/1.472508
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
The maximum entropy analytic continuation method, to determine the dynamical properties of a solvated electron from equilibrium path integral Monte Carlo data, is applied to the calculation of the optical absorption spectra, real time correlation functions, and transport coefficients of an excess electron in water, supercritical helium, and supercritical xenon. Comparisons with experiments and with analytical theories are presented. (C) 1996 American Institute of Physics.
引用
收藏
页码:7064 / 7078
页数:15
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