A quantum investigation of kinetic isotope effects in the Ne + HD+(v=0) → NeH+/NeD+ + D/H reaction

The exact quantum scattering calculations for the Ne + HD${}^{+}$(v = 0, j = 0) reaction on its electronic ground state have been performed using the time-dependent wave packet method at the state-to-state level. The reaction mechanisms and intramolecular isotope effects have been investigated and analyzed in terms of integral reaction cross section, product internal state distributions and differential cross sections in the 0.4–1.2 eV collision energy interval. Results from the present calculations show that the products NeH${}^{+}$ and NeD${}^{+}$ are associated to different values of the total angular momentum, J. Competing reaction mechanisms that correlate with low and high J values show different preferences for products.