Absorption line shapes and solvation dynamics of CH3I in supercritical Ar

被引:35
作者
Egorov, SA [1 ]
Stephens, MD
Skinner, JL
机构
[1] Univ Wisconsin, Inst Theoret Chem, Madison, WI 53706 USA
[2] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
关键词
D O I
10.1063/1.474212
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
We consider the electronic spectroscopy of dilute CH3I in supercritical Ar fluid. Absorption line shapes for the B<--X transition of CH3I have been measured previously in low-density argon, which yielded results for the CH3I/Ar pair potentials, Using these potentials, Kalbfleisch et nl. [J. Chem. Phys. 105, 7034 (1996)] have performed molecular dynamics simulations to calculate the absorption line shapes at higher densities, and also the solvation correlation function. We compare the results of several analytic theories to the simulated line shapes and solvation correlation functions. (C) 1997 American Institute of Physics.
引用
收藏
页码:10485 / 10491
页数:7
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