Use of generalized exponential function to build three-dimensional reactive surfaces

Lucas R. Salviano, Cristiano S. Esteves, Heibbe C.B. de Oliveira, Kleber C. Mundim, Luciano Ribeiro and Ricardo Gargano

Physica A: Statistical Mechanics and its Applications, 2010, vol. 389, issue 17, 3604-3612

Abstract: In this work, we introduce a new analytical form based on the q-exponential function to build three-dimensional reactive surfaces. The quality of this new function is tested by fitting the ab initio potential energy surface (PES) to the ground state Na+HF reaction. The thermal rate constant and reactive probabilities were determined considering this new PES. The obtained properties agree with those found for other PES available in literature.

Keywords: q-exponential function; Three-dimensional reactive surfaces; Thermal rate constant; Quantum reactive probabilities; Na+HF reactive system (search for similar items in EconPapers)
Date: 2010
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:389:y:2010:i:17:p:3604-3612

DOI: 10.1016/j.physa.2010.04.031

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