Theoretical Studies of Rate Coefficients for Gas Phase Reactions

摘要

This project was concerned with the theoretical description of two classes of gas phase chemical reactions: (1) reactions involved in the formation and removal of NO(x), in combustion systems, and (2) reactions involved in the production of soot precursors starting from acetylene. Our work on NO(x), reactions was primarily concerned with reactions which sample the HNNO potential surface, namely NH NO yields H N2O yields N2 OH and the reverse H N2O yields N2 OH yields NH NO. In the previous year of our NASA Ames work, we developed an empirical potential surface for HNNO, using comparisons with ab initio calculations to refine stationary points and reaction paths. Extensive quasiclassical trajectory (QCT) studies of the NH NO reaction were completed early this year, and subsequently we performed RRKM studies of NH NO, and QCT studies of H N2O. Further studies aimed at modelling the van der Waals precursor variant of H N2O, namely HBrN2O h(nu) yields products are underway.