title: Accurate time-dependent wave packet study of the Li + H₂⁺ reaction and its isotopic variants.
abstract: The dynamics and kinetics of the Li + H₂⁺ reaction and its isotopic variants (D₂⁺ and T₂⁺) have been studied by using a time-dependent wave packet (TDWP) coupled-channel (CC) method on the ab initio potential energy surface (PES) of Martinazzo et al. [J. Chem. Phys. 2003, 119, 21]. Total initial v = 0, j = 0 state-selected reaction probabilities for the Li + H₂⁺ reaction and its isotopic variants have been calculated from the threshold up to 1 eV for total angular momenta J from 0 to 90. Integral cross sections have been evaluated from the reaction probabilities at collision energies from threshold (≈0.2 eV) up to 1.0 eV collision. The calculated rate constants as a function of temperature show an Arrhenius type behavior in the 200 ≤ T ≤ 1000 K temperature interval. It has been found to be a considerable large intermolecular kinetic isotope effect. The TDWP-CC results are in overall good agreement with those obtained applying the TDWP Centrifugal-Sudden (CS) approximation, showing that the CS approximation is rather accurate for the title reaction.
authors: Department of Physics, Firat University, 23169 Elazig, Turkey.
authors: E
authors: E
authors: Aslan
authors: N
authors: N
authors: Bulut
authors: J F
authors: JF
authors: Castillo
authors: L
authors: L
authors: Bañares
authors: O
authors: O
authors: Roncero
authors: F J
authors: FJ
authors: Aoiz