A time-dependent wave-packet quantum scattering study of the reaction H2+(v=–2,4,6;j=1)+He→HeH++H

Abstract

The quantum scattering dynamics calculation was carried out for the titled reaction in the collision energy range of 0.0-2.4 eV with reactant H 2 + in the rotational state j = 1 and vibrational states v = 0-2, 4, and 6. The present time-dependent wave-packet calculation takes into account the Coriolis coupling ͑CC͒ and uses the accurate ab initio potential-energy surface of Palmieri et al. ͓Mol. Phys. 98, 1835 ͑2000͔͒. The importance of including the CC quantum scattering calculation has been revealed by the comparison between the CC calculation and the previous coupled state ͑CS͒ calculation. The CC total cross sections for the v = 2, 4, and 6 states show collision energy-dependent behaviors different from those based on the CS calculation. Furthermore, the collision energy dependence of the total cross sections obtained in the present CC calculation only exhibits minor oscillations, indicating that the chance is slim for reactive resonances in total cross sections to survive through the partial-wave averaging. The magnitude and profile of the CC total cross sections for v = 0-2 in the collision energy range of 0.0-2.5 eV are found to be consistent with experimental cross sections obtained recently by Tang et al. ͓J. Chem. Phys. 122, 164301 ͑2005͔͒ after taking into account the experimental uncertainties.

Time-Dependent Wave Packet Quantum and Quasi-Classical Trajectory Study of He + H2+, D2+→ HeH++ H, HeD++ D Reaction on an Accurate FCI Potential Energy Surface

“…As the reason mentioned in some other articles, 36,44,54 due to the J-averaging effect, the pronounced resonances observed in the probability curves of Figure 3 are greatly suppressed in the CC and CS cross-sections shown in Figure 4c. However, the CS cross-section curves reveal more fine resonance features than the CC cross-section curves, which can be observed in Figure 4a−c, particularly in Figure 4c.…”

The He + ${\rm H}_2^+$H2+ → HeH+ + H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments

“…12,15 In fact, most of the dynamics calculations have been performed using classical trajectories or approximate quantum mechanical methods of dubious reliability considering the lightness of the species involved and the pronounced resonance energy pattern of the system. 13 More recently, wave-packet quantum mechanical calculations including Coriolis coupling have been performed in a wide range of collision energies, for the He + H + 2 reaction 16 and the isotopic variant He+HD + . 17 However, the small number of total angular momentum projections used in that work and the well known relevance of Coriolis coupling for these systems, 12,14,16,18 do not allow us to classify these results as benchmark data.…”

Stereodynamics of the reaction He+H2+ → HeH+ + H: a theoretical study

“…Theoretical insight into the reaction over four decades [46][47][48], and the first ab initio calculations for this reaction were performed in the early 1970s for linear geometries at the SCF level of theory [8,9]. Later, the surface experiments of Brown and Hayes provided the reason why vibrational energy is much more effective than translational energy for the reaction.…”