PerspectiveChemical Kinetics

Calculating the pressure dependence of chemical reactions

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Science  05 Dec 2014:
Vol. 346, Issue 6214, pp. 1183-1184
DOI: 10.1126/science.aaa1257

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Summary

Complex chemical processes that occur during combustion and in the atmosphere involve a large number of elementary reactions. Models of these processes require knowing the rate of every relevant reaction, captured by the rate constant k, which traditionally has been determined experimentally. The vast number of reactions involved makes this approach daunting, but as theoretical methods have become increasingly accurate, they may provide a practical route for some reactions where k depends solely on temperature. For an important subset of reactions, k also depends on pressure; accurate a priori calculation of this dependence has proved elusive. On page 1212 of this issue, Jasper et al. (1) have developed a methodology that overcomes the difficulties and provides a general approach for the accurate prediction of rate constants for pressure-dependent reactions.