A mode-coupling theory of vibrational line broadening in near-critical fluids

被引：6
|
作者：
Egorov, SA
Lawrence, CP
Skinner, JL
机构：
[1] Univ Virginia, Dept Chem, Charlottesville, VA 22901 USA
[2] Univ Wisconsin, Inst Theoret Chem, Madison, WI 53706 USA
[3] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 14期
关键词：
D O I：
10.1021/jp0449861
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 present a fully microscopic mode-coupling theory of near-critical line broadening. All the structural and dynamical input required by the theory is calculated directly from intermolecular potentials. We compute vibrational frequency time-correlation functions and line shapes as the critical point is approached along both the critical isochore and the liquid-gas coexistence curve. Theory is shown to be in good agreement with simulation.
引用
收藏
页码：6879 / 6883
页数：5
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