Three-dimensional quantum mechanical study of the Li+HF→LiF+H process: Calculation of integral and differential cross sections

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Abstract

In this work is presented a detailed quantum mechanical study of the Li+HF(v=0,j) →LiF(v′,j′)+H reaction in the low energy region 0.001≤Etr≤0.15 eV. The theoretical-numerical treatment was carried out within the inelastic jz approximation coupled with negative imaginary potentials to account for the reactivity of the system. Integral and differential state-to-state cross sections were calculated and compared with experiment and other calculations. The theoretical numerical study revealed the following. (a) In the low energy region namely 0.001≤Etr≤0.04 eV the exchange process is governed by a potential well which is responsible for the build up of a long-lived-activated complex. (b) At higher energies the reaction process is direct but is dominated by strong interference effects reminiscence of the Fraunhofer diffraction phenomenon. (c) The quantum mechanical treatment supported the existence of the quasiselection rules related to the orbital and the internal angular momenta as well as the expected right-hand-angle ejection of the hydrogen atom. The calculated cross sections were compared with experiment. The following was found: (a) the theoretical treatment approximately reproduced the laboratory measured differential cross sections and (b) integral cross sections were found to be in the range 0.30≤σ≤0.65 Å2 which overlap rather well with the single measured value (at Etr=0.14 eV) of σ=0.6±0.30 Å2.

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