Accurate Time‐Dependent Wave Packet Calculation for the Si(¹D) + H₂(X¹Σ_g⁺) → H(²S) + SiH(X²П) Reaction

Abstract

ABSTRACT Using the time‐dependent wave packet method, the reaction channels of Si( 1 D) + H 2 (X 1 Σ g + ) ( v 0 = 0–4, j 0 = 0–8) → H( 2 S) + SiH(X 2 П) were investigated on an accurate global potential energy surface of SiH 2 (1 2 A′) in the collision energy range of 0.1–2.1 eV. Quantum dynamics calculations reveal interesting features of detailed dynamical quantities and underlying new mechanisms. The collision energy dependence and integral scattering cross‐section of reaction probabilities with different total angular momenta are discussed in detail. The thermal rate constants of H 2 molecules under vibrational excitation and rotational excitation were analyzed. It was revealed that the vibrational excitation dominated the reactant activity; however, rotational excitation had a weak effect on the reaction due to the late barrier.