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

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.
Year of publication:
2010
Authors: Salviano, Lucas R. ; Esteves, Cristiano S. ; Oliveira, Heibbe C.B. de ; Mundim, Kleber C. ; Ribeiro, Luciano ; Gargano, Ricardo
Published in:
Physica A: Statistical Mechanics and its Applications. - Elsevier, ISSN 0378-4371. - Vol. 389.2010, 17, p. 3604-3612
Publisher: Elsevier
Subject: q-exponential function | Three-dimensional reactive surfaces | Thermal rate constant | Quantum reactive probabilities | Na+HF reactive system
Type of publication: Article
Source:
Persistent link: https://ebvufind01.dmz1.zbw.eu/10010588412
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