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Pragmatic Solution for a Fully E,J-Resolved Master Equation.

08:00 EDT 24th March 2020 | BioPortfolio

Summary of "Pragmatic Solution for a Fully E,J-Resolved Master Equation."

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 so 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.

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Name: The journal of physical chemistry. A
ISSN: 1520-5215
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