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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Cluster ion thermal decomposition (II): Master Equation modeling in the low-pressure limit and fall-off regions. Bond energies for HSO_4~-(H_2SO_4)_x(HNO_3)_y
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Cluster ion thermal decomposition (II): Master Equation modeling in the low-pressure limit and fall-off regions. Bond energies for HSO_4~-(H_2SO_4)_x(HNO_3)_y

机译：团簇离子热分解（II）：在低压极限和衰减区域中的主方程模型。 HSO_4〜-（H_2SO_4）_x（HNO_3）_y的键能

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摘要

The thermal decomposition kinetics of a wide range of cluster ions in and near the low-pressure limit were modeled with a master equation analysis based on an exponential up energy transfer model and an orbiting transition state. Cluster ion bond energies and helium-cluster ion energy transfer parameters were derived. Analysis of the temperature and pressure dependent decomposition kinetics of a set of clusters, for which bond enthalpies have been measured, showed that the master equation approach reproduces the literature bond energies to better than 1 kcal mol~(-1). The helium-cluster ion energy transfer was found to be very efficient, resembling the predictions of ergodic collision theory. On the basis of the results of the modeling of the calibration clusters, the analysis was extended to derive bond energies for the important atmospheric cluster ions of the form HSO_4~-(H_2SO_4)_x(HNO_3)_y, ((x,y) = (1-5,0),(0,1-2), and (1,1)).
机译：基于指数上的能量转移模型和轨道过渡态，通过主方程分析对低压极限内和附近的宽范围簇离子的热分解动力学进行了建模。推导了团簇离子键能和氦簇离子能传递参数。对一组簇的温度和压力相关的分解动力学进行了分析，测量了这些簇的键焓，结果表明，主方程法将文献中的键能重现到优于1 kcal mol〜（-1）。发现氦团簇离子的能量传递非常有效，类似于遍历碰撞理论的预测。根据校准簇的建模结果，扩展了分析以得出重要的大气簇离子的键能，形式为HSO_4〜-（H_2SO_4）_x（HNO_3）_y，（（（x，y）= （1-5,0），（0,1-2）和（1,1））。

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