Orbiting resonances in the F + HD (v = 0, 1) reaction at very low collision energies. A quantum dynamical study

Abstract

Orbiting resonances in the F + HD reaction at very low collision energies.

The F + HD(v = 0, 1; j = 0, 1) reactions: stereodynamical properties of orbiting resonances

“…Figure 1 shows the excitation functions for the reaction of F atoms with HD molecules in j=0 and in their ground and first excited vibrational states. These calculations extend and supersede our previous results [47] The effect of vibrational excitation is seen in the lower panels of Fig. 1, where the cross 7 The σ R (E coll ) for the HF + D channel seems to be dominated by a sharp peak at E coll = 0.03 meV, and has a small maximum at E coll = 0.13 meV and a bump at E coll = 0.53 meV that also appear in the DF + H channel.…”

“…In recent studies, De Fazio et al [45,46] and Sáez-Rábanos et al [47] reported dynamical calculations for the range of energies relevant to orbiting resonances. The calculations of De Fazio et al [45,46] were carried out for F + H (v = 0, j = 0), F + D 2 (v = 0, j = 0) and F + HD(v = 0, j = 0) on the SW [42] and PES-II [48,49] PESs, and those of Sáez-Rábanos et al were performed for F + HD(v = 0, 1; j = 0) on the LWA-5 PES [37].…”

“…Although the energies and J values associated with the individual resonances depend on the specific PES and the isotopomer considered, the qualitative resonance pattern is similar in all the mentioned studies. [45][46][47] In all these works orientational properties of reactive scattering were not considered.…”

“…Two resonances, at E coll = 0.17 meV (large) and E coll = 0.63 meV (small) are seen in the excitation function. As discussed in ref 47,. the small peak at 0.63 meV is due to J=7, which is the highest J participating in the reaction at that energy.…”

Revealing a full quantum ladder by nonlinear spectroscopy

“…Several spectroscopic methods, including infrared and ultraviolet absorption, Raman, jet-cooled laser-induced fluorescence, have been utilized to map out the whole series of vibrational quantum states of molecules in their ground and excited electronic states [43][44][45]. These multiple quanta properties are very important for numerous molecular processes such as chemical reactions [46,47], isomerization or inversion [48][49][50][51][52], as well as energy transfer during inelastic collisions proceeding along vibrational pathways that are governed by vibrational potential energy surfaces [53,54]. Development of spectroscopic approaches to reveal the whole vibrational (or electronic) potential surface is thus highly demanded and simple nonlinear spectroscopy probes may aid in this direction.…”