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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Collisional O-2 + N-2 State-Selected Cross Sections for Open Science Cloud Reuse
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Collisional O-2 + N-2 State-Selected Cross Sections for Open Science Cloud Reuse

机译：Collisional O-2 + N-2状态选择的开放科学云重用横截面

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摘要

In this paper, we report a quasi-classical trajectory study of the internal energy state specificity of dissociative O-2 + N-2 collision rates computed at high temperatures on an accurate potential energy surface (PES). This paper analyzes the outcomes of the trajectory calculations performed by explicitly considering the rotational state of the reactants and compares them with those of a previous study carried out by assuming a thermal rotational distribution. In particular, in order to quantify the deviation of the rotationally thermalized rates from the rotationally state-selected ones, we discuss here the properties of the corresponding state-specific and state-to-state cross sections with the support of both internuclear distance and bond-order reduced dimensionality representations of the isoenergetic contours of the PES. This allows us to single out a suitable bond-order-like process coordinate useful for modeling detailed dissociation cross sections and rate coefficients and relating them, as well, to some specific features of the PES. Furthermore, this is also shown to be useful for structuring data repositories of the molecular section of the European Open Science Cloud Project so as to obtain collaborative production, validation, reuse, and dissemination of chemical processes' knowledge and efficiency parameters.
机译：在本文中，我们报告了在精确潜在能量表面（PES）的高温下计算的分离O-2 + N-2碰撞率的内部能量状态特异性的准经典轨迹研究。本文分析了通过明确考虑反应物的旋转状态并将其与通过假设热旋转分布进行的先前研究的研究进行的轨迹计算的结果。特别地，为了量化旋转状态所选择的旋转热化速率的偏差，我们在此讨论相应的状态特定和状态到状态横截面的性质，其支持既有核距离和键-Order减少了PES的异型轮廓的维度表示。这允许我们拨出用于建模详细的解离横截面和速率系数并将其与PE的某些特定特征进行建模的合适的键合阶的过程坐标。此外，这也显示出可用于构建欧洲公开科学云项目的分子部分的数据存储库，以获得化学过程的协同生产，验证，重用和传播的知识和效率参数。

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