Effect of the reagent vibration on stereodynamics of the reaction O( ¹ D )+HF → F+OH

Abstract

This paper studies the influence of the reagent vibration on the reaction O( 1 D)+HF→HO+F by using a quasiclassical trajectory method on the new ab initio 1 A ′ ground singlet potential energy surface (Gómez-Carrasco et al 2007 Chem. Phys. Lett. 435 188-193). The product angular distributions which reflect the vector correlation are calculated. Four polarization-dependent differential cross sections (PDDCSs) which are sensitive to many photoinitiated bimolecular reaction experiments are presented in the center of the mass frame, respectively. The differential cross section indicates that the OH product mainly tends to the forward scattering, and other PDDCSs are also influenced by the vibration levels of HF.

Elucidation of the O(1D) + HF → F + OH mechanism by means of quasiclassical trajectories

“…Besides, this energy was chosen to study the stereodynamics in ref. 33. For both energies, the main dynamical observables will be computed: opacity functions, differential cross sections (DCSs) and, finally, reaction time distributions.…”

“…In the first one, 5 the authors performed a quasi-classical trajectory (QCT) and a wave-packet quantum (for total angular momentum J = 0) dynamical study which concluded that the O( 1 D) + HF reaction has no energy threshold and that the products angular distribution is almost backward-forward symmetrical, a trace of statistical behavior. As for the second article, 33 it described cursorily the effect of vibrational excitation on standard stereodynamical properties.…”

Wave packet calculations on nonadiabatic effects for the O(3P)+HF(1Σ+) reaction under hyperthermal conditions

“…In the last few years, global accurate three-dimensional adiabatic potential energy surfaces (PES's) have been obtained for all the triplet 13, 14 and singlet 15 electronic states connecting the O( 3 P, 1 D)+HF asymptotes. On these potential energy surfaces, both reactivity 13,14,[16][17][18][19][20][21][22] and spectroscopy 15, 23-25 of the OHF system have been extensively studied. Note that, due to the large endoergicity of the O( 3 P)+HF→F( 2 P)+OH( 2 ) reaction, the only studies carried out up to date on the triplet lowest-lying surfaces were performed for the reverse F( 2 P)+OH→O( 3 P)+HF reaction.…”

Dinámica y estereodinámica de reacciones sin barrera: efectos estadísticos y dinámicos

“…Entre ellas, el sistema O( 1 D) + HF ha sido escasamente estudiado teóricamente, siendo una gran parte de lo publicado, lo derivado de la tesis doctoral de Gómez-Carrasco [231]. En este trabajo, se va a ahondar en el estudio de este sistema, concretamente se complementará la información dinámica existente [232,233] y se tratará de elucidar el (los) mecanismo(s) de la reacción:…”