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

Author

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

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.

Suggested Citation

  • Salviano, Lucas R. & Esteves, Cristiano S. & de Oliveira, Heibbe C.B. & Mundim, Kleber C. & Ribeiro, Luciano & Gargano, Ricardo, 2010. "Use of generalized exponential function to build three-dimensional reactive surfaces," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 389(17), pages 3604-3612.
    • Handle: RePEc:eee:phsmap:v:389:y:2010:i:17:p:3604-3612
    DOI: 10.1016/j.physa.2010.04.031
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