Author/Authors :
Lucas R. Salviano، نويسنده , , Cristiano S. Esteves، نويسنده , , Heibbe C.B. de Oliveira، نويسنده , , Kleber C. Mundim، نويسنده , , Luciano Ribeiro، نويسنده , , Ricardo Gargano، نويسنده ,
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.
