Fitting potential energy surface for reactive scattering dynamics through generalized simulated annealing
Vilela AFA, Neto JJS, Mundim KC, Mundim MSP, Gargano R
CHEMICAL PHYSICS LETTERS
359 (5-6): 420-427 JUN 27 2002

Document type: Article  Language: English  Cited References: 19

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 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.

KeyWords Plus:
OPTIMIZATION, GSA, simulated annealing, PES

Addresses:
Gargano R, Univ Brasilia, Inst Fis, Caixa Postal 04455, BR-70919970 Brasilia, DF, Brazil
Univ Brasilia, Inst Fis, BR-70919970 Brasilia, DF, Brazil

Publisher: ELSEVIER SCIENCE BV, AMSTERDAM

ISSN: 0009-2614