Potential energy surface and wave packet calculations on the Li+HF...LiF+H reaction

Aguado, Alfredo; Paniagua, Miguel
January 1997
Journal of Chemical Physics;1/15/1997, Vol. 106 Issue 3, p1013
Academic Journal
Details the analytic fit of ab initio points on the potential energy surface of the LiFH system as well as its reaction dynamics. Low reactivity of the HF reactant in its ground vibrational state in contradiction with previous dynamical calculations using different potential energy surfaces; Effect of the vibrational excitation of the HF reactant on the reactivity.


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