Brudnik Katarzyna, Gola Agnieszka A, Jodkowski Jerzy T
Department of Physical Chemistry, Wroclaw Medical University, pl. Nankiera 1, 50-140, Wroclaw, Poland.
J Mol Model. 2009 Sep;15(9):1061-6. doi: 10.1007/s00894-009-0461-x. Epub 2009 Feb 11.
CH(3)OX molecules (X = H, F, Cl and Br) can be formed in the atmosphere by the CH(3) + OX and CH(3)O + X recombination reactions. In the present study the results of a theoretical analysis of the kinetics and thermochemistry of this class of reactions are presented. The molecular properties of the reactants and products were derived from ab initio calculations. The high-pressure limiting rate constants for the recombination reactions were evaluated using a version of the statistical adiabatic channel model. The kinetic equations derived in this study allow a description of the kinetics of the reactions under investigation in the temperature range of 200-500 K.
CH₃OX分子（X = H、F、Cl和Br）可通过CH₃ + OX和CH₃O + X复合反应在大气中形成。本研究给出了这类反应动力学和热化学理论分析的结果。反应物和产物的分子性质由从头算计算得出。复合反应的高压极限速率常数使用统计绝热通道模型的一个版本进行评估。本研究推导的动力学方程能够描述所研究反应在200 - 500 K温度范围内的动力学。
