title: Accurate time dependent wave packet calculations for the N + OH reaction.
abstract: We present accurate quantum calculations of state-to-state cross sections for the N + OH → NO + H reaction performed on the ground (3)A'' global adiabatic potential energy surface of Guadagnini et al. [J. Chem. Phys. 102, 774 (1995)]. The OH reagent is initially considered in the rovibrational state ν = 0, j = 0 and wave packet calculations have been performed for selected total angular momentum, J = 0, 10, 20, 30, 40,...,120. Converged integral state-to-state cross sections are obtained up to a collision energy of 0.5 eV, considering a maximum number of eight helicity components, Ω = 0,...,7. Reaction probabilities for J = 0 obtained as a function of collision energy, using the wave packet method, are compared with the recently published time-independent quantum mechanical one. Total reaction cross sections, state-specific rate constants, opacity functions, and product state-resolved integral cross-sections have been obtained by means of the wave packet method for several collision energies and compared with recent quasi-classical trajectory results obtained with the same potential energy surface. The rate constant for OH(ν = 0, j = 0) is in good agreement with the previous theoretical values, but in disagreement with the experimental data, except at 300 K.
authors.affiliation: Firat University, Department of Physics, 23169 Elazig̃, Turkey. bulut_niyazi@yahoo.com
authors.forename: Niyazi
authors.initials: N
authors.lastname: Bulut
authors.forename: Octavio
authors.initials: O
authors.lastname: Roncero
authors.forename: Mohamed
authors.initials: M
authors.lastname: Jorfi
authors.forename: Pascal
authors.initials: P
authors.lastname: Honvault