화학공학소재연구정보센터
Chemical Physics Letters, Vol.359, No.5-6, 420-427, 2002
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 Lagan 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 Lagan et al. (C) 2002 Published by Elsevier Science B.V.