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A comparative study of analytic representations of potential energy curves for O2, N2, and SO in their ground electronic states

  • Judith P. AraújoEmail author
  • Marcos D. Alves
  • Ramon S. da Silva
  • Maikel Y. Ballester
Original Paper
  • 87 Downloads
Part of the following topical collections:
  1. QUITEL 2018 (44th Congress of Theoretical Chemists of Latin Expression)

Abstract

In this work, a review of six functional forms used to represent potential energy curves (PECs) is presented. The starting point is the Rydberg potential, followed by functions by Hulburt–Hirschfelder, Murrell–Sorbie, Thakkar, Hua and finalizing with the potential for diatomic systems by Aguado and Paniagua. The mathematical behavior of these functions for the short- and long-range regions is discussed. A comparison highlighting the positive and negative aspects of each representation is also presented. As study cases, three diatomic systems O2, N2 and SO in their respective ground electronic states were selected. To obtain spectroscopic parameters, ab initio energies were first calculated at multi-reference configuration interaction (MRCI) with the Davidson modification (MRCI+Q) level of theory, using aug-cc-pVXZ (X = T,Q,5,6) Dunning basis sets. Such energies were then fitted to respective functional forms. The so-obtained spectroscopic constants are compared also with available literature data.

Keywords

Potential energy curves Diatomic systems Spectroscopic parameters ab initio calculations 

Notes

Acknowledgements

JPA thanks IF Sudeste MG for the leave of absence during her PhD studies. This study was financed in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - Brasil (CAPES) - Finance Code 001. Financial support from FAPEMIG and UFJF is also acknowledged.

Supplementary material

894_2019_4079_MOESM1_ESM.pdf (132 kb)
(PDF 132 KB)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Departamento de FísicaUniversidade Federal de Juiz de ForaJuiz de ForaBrazil

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