Quantum dynamics of heavy light heavy reactions: Application to (F + CH4 → FCH3 + H) reaction

We apply the time-dependent theory to the collinear exchange reaction F + CH 4 → FCH 3 + H. We have performed detailed calculations on two-dimensional potential surfaces representing the ground electronic potentials of the collinear F + CH 4 → FCH 3 + H reaction, at incident energies. Transmission c...

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Veröffentlicht in:Russian Journal of Physical Chemistry A 2013-03, Vol.87 (3), p.454-460
Hauptverfasser: Talaat, Hassan, Moussa, Ali H., Shalaby, M., Sedik, El-Wallid S., Kamal, M. Tag El-Din
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Sprache:eng
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Zusammenfassung:We apply the time-dependent theory to the collinear exchange reaction F + CH 4 → FCH 3 + H. We have performed detailed calculations on two-dimensional potential surfaces representing the ground electronic potentials of the collinear F + CH 4 → FCH 3 + H reaction, at incident energies. Transmission coefficients range from zero to unity, depending upon the incident energy. Normal modes of vibrations are displayed along the reaction path.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024413030369