Reactions of O(³P) with saturated hydrocarbons: Vibrationally adiabatic distorted wave calculations of product rotational distributions for two triatomic model reactions

Abstract

Vibrationally adiabatic distorted wave (VADW) calculations of product rotational distributions have been performed for the heavy+light-heavy atom reaction O(3P)+HR→OH(υ′,j′)+R, where for υ′=0, RH=neopentane=C(CH3)4, and for υ′=1, RH=isobutane=(CH3)3CH. Extended London-Eyring-Polanyi-Sato potential energy surfaces are used, with R treated as a structureless particle. It is shown that plotting the rotational distributions against the rotational energy of OH (experimental and theoretical) is a better procedure than just using the rotational quantum number. Good agreement is obtained with experimental rotational distributions and with the results of quasiclassical trajectory calculations. © 1986 American Institute of Physics.