Fitting potential energy surface for reactive scattering dynamics through generalized simulated annealing

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.