The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion

Abstract

READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for… (More)
DOI: 10.1002/jcc.23621

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