Quantum mechanical calculations on three potential energy surfaces for the prototype ion-molecule reaction He + H-2(+) --> HeH+ + H have been performed in order to test the influence of their accuracies on reaction probabilities and cross sections. Dynamical results, in particular the rich resonance pattern, illustrate the dependence both on the nature of the potential energy surface, and on the type of functional form used to fit the same ab initio data.
The He + H2+ reaction: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern.
AQUILANTI, Vincenzo;CAVALLI, Simonetta;
2000
Abstract
Quantum mechanical calculations on three potential energy surfaces for the prototype ion-molecule reaction He + H-2(+) --> HeH+ + H have been performed in order to test the influence of their accuracies on reaction probabilities and cross sections. Dynamical results, in particular the rich resonance pattern, illustrate the dependence both on the nature of the potential energy surface, and on the type of functional form used to fit the same ab initio data.File in questo prodotto:
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