Calculation of Potential Energy Surfaces for HCO and HNO Using Many-Body Methods

摘要

Many-body perturbation theory calculations of the potential energy surfaces pertinent to the hydrogen dissociation reaction of the ground state of the formyl radical and the three lowest electronic states of hydrogen nitroxide are summarized. The calculations established that MBPT provides a reasonable description of the reaction pathway for those molecules not requiring a multiconfiguration zeroth order wavefunction. The data obtained for the three states of NHO provide basis for a statistical estimate of relative recombination rates in production of these states, leading to a plausible identification of the source of the chemiluminescence that characterizes this chemical species. Keywords: Hydrogen Nitroxide; Unimolecular Reaction.