Publication

The Journal of Chemical Physics

Paper

# Reactions of O(^{3}P) 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.