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首页> 外文期刊>The Journal of Chemical Physics >MOLECULAR DYNAMICS AND SIMPLE TRANSITION-STATE THEORY PREDICTIONS OF RATES OF ATOMIC DIFFUSION IN RARE-GAS MATRICES
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MOLECULAR DYNAMICS AND SIMPLE TRANSITION-STATE THEORY PREDICTIONS OF RATES OF ATOMIC DIFFUSION IN RARE-GAS MATRICES

机译：稀疏气体基质中分子扩散速率的分子动力学和简单的过渡态理论预测

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摘要

The results of molecular dynamics calculations of thermal rates of diffusion of C and H atoms in Ar matrices are presented. The computed results are compared with those computed by a simple transition-state theory (STST). The results of the STST, which involve trivial computations, are in good agreement with the results of the classical molecular dynamics calculations, which require large amounts of computer time. These results show that the STST is adequate for predicting thermal rates of diffusion. The applicability of STST to diffusion in matrices provides an easy method for predicting rates since it greatly reduces the amount of information needed about the potential and effort in computation compared with methods such as Monte Carlo variational transition-state theory and molecular dynamics calculations. Calculations using STST were also carried out for O- and H-atom diffusion in xenon. The computed rates are smaller than the experimental values, indicating that the experimentally observed processes are likely occurring in matrices with imperfections, as has been suggested previously by others. (C) 1995 American Institute of Physics. [References: 14]
机译：给出了碳原子和碳原子在Ar矩阵中扩散热速率的分子动力学计算结果。将计算结果与通过简单过渡状态理论（STST）计算的结果进行比较。 STST的结果涉及微不足道的计算，与经典的分子动力学计算的结果非常吻合，后者需要大量的计算机时间。这些结果表明，STST足以预测扩散的热速率。 STST在矩阵中的扩散的适用性提供了一种预测速率的简便方法，因为与诸如蒙特卡洛变分过渡态理论和分子动力学计算等方法相比，它极大地减少了有关计算潜力和工作量所需的信息量。还使用STST对氙中O和H原子的扩散进行了计算。计算出的速率小于实验值，表明实验观察到的过程很可能在具有缺陷的矩阵中发生，正如其他人先前所暗示的那样。 （C）1995年美国物理研究所。 [参考：14]

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