Energy transfer in thermal methyl isocyanide isomerization. Collision cross sections of n-alkanes

Rabinovitch, B. S.; Lin, Yueh Neu; Chan, Siu C.; Watkins, K. W.

doi:10.1021/j100870a070

Cited by 8 publications

(1 citation statement)

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“…The isomerization of methyl isocyanide (CH 3 NC) to acetonitrile (CH 3 CN) is a textbook reaction, which has been well-characterized experimentally by Rabinovitch and co-workers − for an extended range of temperature and pressure. Two recent experimental results , have also agreed well (within 20%) with those published by Rabinovitch.…”

Section: Resultsmentioning

confidence: 99%

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

Nguyen

Stanton

2020

J. Phys. Chem. A

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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 twodimensional 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.

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