A classical mechanical study of the LiFH system

Y. Zeiri, M. Shapiro, E. Pollak

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Abstract

A three dimensional and collinear quasiclassical study of the Li + HF → LiF + H reaction is performed on the Zeiri-Shapiro semi-empirical potential energy surface. The results are compared to a recent experimental study. In agreement with experiment ≈43% of available energy is channeled to the internal (vibrational and rotational) mode of the LiF product, most of which, we show, ends up as rotation (≈33%) and only the remaining 10% as vibration. The differential cross section is shown to peak in the forward-backward directions as also observed experimentally. The calculated cross section is more backward peaked than the experimental one. The accuracy of the quasiclassical method for this system is assessed by comparison of collinear results with available quantal calculations. It is shown that the average product vibrational distributions are adequately given by the quasiclassical method. The results are analyzed using periodic-orbit-dividing surfaces which predict correctly the onset of the various dynamic barriers.

Original languageEnglish
Pages (from-to)239-247
Number of pages9
JournalChemical Physics
Volume60
Issue number2
DOIs
StatePublished - 1 Sep 1981
Externally publishedYes

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