Regular Article

A theoretical study on quantum dynamics of energy transfer for HF colliding with D₂^★

Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, P.R. China

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Received: 16 January 2020
Received in final form: 13 March 2020
Published online: 7 May 2020

Abstract

The cross sections and rate constants of pure rotational and ro-vibrational inelastic collision processes for the D₂–HF system were investigated by employing the recently developed coupled-states approximation including the nearest neighbor Coriolis couplings, based on our newly constructed potential energy surface. The state-to-state cross sections and rate constants were found to follow the usual energy and angular momentum gap laws for pure rotational and ro-vibrational energy transfer processes. The calculated rate constant of 1.18 × 10^-10 cm³ mol⁻¹ s⁻¹ for D₂(v₁=0) + HF(v₂=0, j₂=13) is very close to the experimental value of (1.2 ± 0.2) × 10^-10 cm³ mol⁻¹ s⁻¹. The calculated vibrational-resolved rate constants are in reasonably consistent to the available experimental results and follow the similar trend with temperature.