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. The ab initio points of McLaughlin and Thompson (1979) fitted by two different functional forms, and a fit of a new set of ab initio points have been used. 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. (C) 2000 Elsevier Science B.V. All rights reserved.
The He+H-2(+) reaction: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern
De Fazio D;
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. The ab initio points of McLaughlin and Thompson (1979) fitted by two different functional forms, and a fit of a new set of ab initio points have been used. 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. (C) 2000 Elsevier Science B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
