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Pragmatic Solution for a Fully E,J-Resolved Master Equation
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-04-02 , DOI: 10.1021/acs.jpca.9b11379 Thanh Lam Nguyen 1 , John F. Stanton 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-04-02 , DOI: 10.1021/acs.jpca.9b11379 Thanh Lam Nguyen 1 , John F. Stanton 1
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Including the effects of total angular momentum is essential to determine highly accurate pressure-dependent phenomenological rate coefficients when there are significant changes of rotational constants along the reaction coordinate. In this work, a deterministic (matrix) method has been used to solve a completely E,J-resolved two-dimensional master equation (2DME) for reaction systems that have many intermediates and many products. The practicality of the method is due to the need to obtain just a few eigenvalues and corresponding eigenvectors. Three examples are provided in order to test the performance of the implementation. It is found that the impact of rotational energy transfer via collisions on a loose transition state (TS) is more noticeable than a tight TS. The calculated results are then compared with those obtained from a recent fixed-J 2DME model.
中文翻译：
完全E，J分解主方程的实用解。
当旋转常数沿反应坐标发生重大变化时，包括总角动量的影响对于确定高精度的压力相关现象速率系数至关重要。在这项工作中，确定性（矩阵）方法已用于求解完全E，J-解析的二维主方程（2DME），用于具有许多中间体和许多产物的反应系统。该方法的实用性是由于仅需要获得一些特征值和相应的特征向量。提供了三个示例，以测试实现的性能。已经发现，经由碰撞的旋转能量传递对松驰的过渡状态（TS）的影响比紧密的TS更明显。然后将计算结果与从最近的固定J 2DME模型获得的结果进行比较。
更新日期：2020-04-03
中文翻译：
完全E，J分解主方程的实用解。
当旋转常数沿反应坐标发生重大变化时，包括总角动量的影响对于确定高精度的压力相关现象速率系数至关重要。在这项工作中，确定性（矩阵）方法已用于求解完全E，J-解析的二维主方程（2DME），用于具有许多中间体和许多产物的反应系统。该方法的实用性是由于仅需要获得一些特征值和相应的特征向量。提供了三个示例，以测试实现的性能。已经发现，经由碰撞的旋转能量传递对松驰的过渡状态（TS）的影响比紧密的TS更明显。然后将计算结果与从最近的固定J 2DME模型获得的结果进行比较。
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