Coriolis coupling effects on the H(2S) + CH+(X1Σ+) reaction dynamics in the ground electronic state

Abstract

We investigated the effect of Coriolis coupling (CC) on the initial state-selected dynamics of the H(2S) + CH+() reaction in its electronic ground state () using a time-dependent wavepacket approach. Here, the exact dynamical calculations were carried out by considering the CC terms and the results were compared with our previous study within the centrifugal sudden (CS) approximation. All partial wave contributions up to the total angular momentum J = 60 were required to obtain the converged integral cross section upto collision energy ∼1.0 eV, and the rotational (j) level of CH+ reagent was varied upto 3. The projection quantum number Ω, ], facilitates the coupling between the neighboring substates Ω ± 1. There is no noticeable effect of CC in the dynamics for low-J values when compared to the CS result. As J increases, they effectively reduce the threshold shift observed in the CS probabilities and also vanish the resonance oscillations. The CC treats CH+ destruction (R1) and CH+ retention (R2) channels in the ratio of ∼(3:1), whereas the CS favors only R1 channel even for high-J values. The CC increases the dynamical quantities such as cross sections and rate constants with j-excitations and the values are generally higher than the CS result. Finally, we conclude that neglecting the CC terms generally underestimates the dynamical results for the title reaction which proceeds via the complex-forming mechanism, on the other hand, CC predicts the exact rate constants on par with the experimental results especially at low-T ranges of the astrochemical interest.