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A theoretical analysis of the reaction between hydrogen atoms and isocyanic acid
Author(s) -
Miller James A.,
Melius Carl F.
Publication year - 1992
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550240503
Subject(s) - isocyanic acid , chemistry , arrhenius equation , hydrogen , atmospheric temperature range , mode (computer interface) , range (aeronautics) , thermodynamics , atomic physics , activation energy , physics , materials science , organic chemistry , computer science , composite material , operating system
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,andOver 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 k 2 and k −1 , the rate coefficient for the reverse of reaction (1). Modified Arrhenius expressions are given for k 1 , k −1 , and k 2 . In addition, we identify and discuss a weakness in utilizing a Hartree‐Fock normal‐mode analysis in the prediction of k 2 . The present result for k 2 is much smaller than that used in the initial modeling of the RAPRENO x process. The implications of this are discussed.