NONEQUILIBRIUM SOLVATION IN CHEMICAL-REACTIONS .1. EFFECTIVE EQUATIONS OF MOTION
NONEQUILIBRIUM SOLVATION IN CHEMICAL-REACTIONS .1. EFFECTIVE EQUATIONS OF MOTION
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DOI：
10.1016/0301-0104(92)87072-h
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发表时间：
1992-08-15
期刊：
影响因子：
2.3
通讯作者：
BEREZHKOVSKII, AM
中科院分区：
文献类型：
--
作者：
BEREZHKOVSKII, AM
研究了极性溶剂中非平衡溶剂化对重粒子荷移反应动力学的影响。从微观动力学方程的运动，其中管理的溶剂调整，它示出，这种影响可以考虑通过引入一个单一的额外的坐标，有效介质坐标。它使我们能够描述的反应动力学的两个坐标的帮助下，其中之一是与内在的化学转化和其他溶剂的调整。导出了沿着这些坐标系的运动方程。这些方程中出现的所有量都用表征反应和溶剂的参数表示。速率常数的计算是在这些方程的基础上，在一个配套文件。
The influence of non-equilibrium solvation on the reaction dynamics of heavy particle charge-transfer reactions in polar solvents is studied. Starting from the microscopic dynamical equations of motion, which govern the solvent adjustment, it is shown that this influence can be taken into account by introducing a single additional coordinate, the effective medium coordinate. It allows us to describe the reaction dynamics with the aid of two coordinates, one of which is connected with the intrinsic chemical conversion and the other with the solvent adjustment. The equations of motion along these coordinates are derived. All quantities appearing in these equations are expressed in terms of parameters that characterize both the reaction and the solvent. The rate constant is calculated on the basis of these equations in a companion paper.