The H$_2$$^+$ + He proton transfer reaction: quantum reactive differential cross sections linked with velocity mappings

TL;DR

This study uses quantum calculations and velocity mapping simulations to analyze the proton transfer reaction between helium and H2+, aiming to guide future experimental differentiation of reactant states.

Contribution

It links quantum reactive differential cross sections with velocity mappings to predict experimental outcomes for the H2+ + He reaction.

Findings

Simulations show experiments can distinguish product distributions from different initial states.

Velocity map images can be constructed from quantum state-to-state cross sections.

The approach validates the feasibility of direct theory-experiment comparisons.

Abstract

We construct the velocity map images of the proton transfer reaction between helium and molecular hydrogen ions H2+. We perform simulations of imaging experiments at one representative total collision energy taking into account the inherent aberrations of the velocity mapping in order to explore the feasibility of direct comparisons between theory and future experiments planned in our laboratory. The asymptotic angular distributions of the fragments in a 3D velocity space is determined from the quantum state-to-state differential reactive cross sections and reaction probabilities which are computed by using the time-independent coupled channel hyperspherical coordinate method. The calculations employ an earlier ab initio potential energy surface computed at the FCI/cc-pVQZ level of theory. The present simulations indicate that the planned experiments would be selective enough to differentiate between product distributions resulting from different initial internal states of the reactants.