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首页> 外文期刊>Bulletin of the American Physical Society >APS -59th Annual Meeting of the APS Division of Plasma Physics - Event - Analytical formulation for potential energy surfaces in molecular collision dynamics of cold plasma
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APS -59th Annual Meeting of the APS Division of Plasma Physics - Event - Analytical formulation for potential energy surfaces in molecular collision dynamics of cold plasma

机译：APS-等离子体物理APS部门第59届年会-事件-冷等离子体的分子碰撞动力学中势能面的分析公式

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We consider the characteristic discharge chemistry processes in cold plasma, which are mainly driven by free electrons, but also by ion-molecule reactions. In order to obtain a better description of the collision between two molecules, a form for the molecular interaction potential should be assumed. Determining theoretically the rate coefficients, first one has to focus on electronic calculations of potential energy surfaces (PES), in BO approximation, further used to study the motion of the nuclei (collision dynamics).Currently used are ab-initio models, in this work an analytical expression of potential energy surface is derived and used to describe the molecular dynamics in cold plasmas. A specially attention was given to the exotic cases where the present data fully support a model that assumes potential barriers or bottle necks. Some dissociative recombination cross section where calculated using this new analytical form in the case of electron reacting with HD+. Also the Maxwell-Boltzmann rates have been calculated being of particular interest to the plasma research. The result are compared with literature. Low temperature experiments have shown that there can be significant deviations from such simple models.
机译：我们考虑了冷等离子体中的特征放电化学过程，该过程主要由自由电子驱动，但也受离子分子反应驱动。为了更好地描述两个分子之间的碰撞，应假定分子相互作用势的形式。从理论上确定速率系数，首先必须专注于以BO近似的势能面（PES）的电子计算，进一步用于研究原子核的运动（碰撞动力学），目前使用的是ab-initio模型。这项工作推导了势能表面的解析表达式，并用于描述冷等离子体中的分子动力学。特别关注了一些特殊情况，在这些情况下，当前数据完全支持假设存在潜在障碍或瓶颈的模型。在电子与HD +反应的情况下，使用这种新的分析形式计算了一些解离重组截面。还已经计算出Maxwell-Boltzmann速率对于血浆研究特别有意义。将结果与文献进行比较。低温实验表明，与这种简单的模型可能会有明显的偏差。

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