Journal of Physical Chemistry A, Vol.108, No.46, 10252-10257, 2004
Quasiclassical state-selected trajectory study of O+H-3(+) reaction
We report the results of a quasiclassical trajectory study of the reaction of O + H-3(+). In this study, action-angle fast Fourier transform methods are used (a) to prepare the H-3(+) reactants in specific vibrational states and (b) to analyze the vibrational states of the H2O+ products. There are two possible product channels for this reaction: (1) O + H-3(+) --> OH+ + H-2 (DeltaE(1) = -57 kJ/mol) and (2) O + H-3(+) --> H2O+ + H (DeltaE(2) = -158 kJ/mol). Channel 1 is the predominant reaction channel even though channel 2 is 101 kJ/mol lower in energy. Channel 2 corresponds to the very unusual donation of a H-2(+) ion to a neutral species. Our results show the effects of H-3(+) vibrational state and O + H-3(+) collisional energy on the dynamics of the reaction. A detailed analysis of the product states and reaction mechanism for each product channel is presented.