β Scribed by James A. Miller; Carl F. Melius
No coin nor oath required. For personal study only.
Using BAC-MP4 potential-surface parameters, supplemented by an MP2 normal-mode analysis at one transition state, and statistical theoretical methods, we have computed thermal rate coefficients for the reactions,
(1)
Over the entire temperature range considered, 300 K < T < 3300 K, reaction (2) is the dominant product channel. The theoretical predictions are in excellent agreement with the experimental results available for kz and k-1, the rate coefficient for the reverse of reaction (1). Modified Arrhenius expressions are given for k l , k-1, and kz. In addition, we identify and discuss a weakness in utilizing a Hartree-Fock normal-mode analysis in the prediction of k?. The present result for kp is much smaller than that used in the initial modeling of the RAPRENO, process. The implications of this are discussed.
π SIMILAR VOLUMES
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