Author/Authors :
Vilela، نويسنده , , Alessandra F.A. and Soares Neto، نويسنده , , J.J. and Mundim، نويسنده , , Kleber C. and Mundim، نويسنده , , Maria Suely P. and Gargano، نويسنده , , Ricardo، نويسنده ,
Abstract :
We propose a stochastic optimization technique, based on generalized simulated annealing (GSA), as a new option to fit potential energy surfaces (PES) for reactive scattering dynamics. In order to show this, we reproduced the PES of the Na+HF→NaF+H reaction utilizing the ab initio calculation as well as the trial function published by Laganà et al. Topological studies were done on the Na + HF GSA PES considering a great number of the nuclear configurations. These studies showed that the quality of the Na + HF GSA PES is comparable to the Na + HF PES obtained by Laganà et al.
