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Alternative analytical forms to model diatomic systems based on the deformed exponential function

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Abstract

Using a deformed exponential function and the molecular-orbital theory for the simplest molecular ion, two new analytical functions are proposed to represent the potential energy of ground-state diatomic systems. The quality of these new forms was tested by fitting the ab initio electronic energies of the system LiH, LiNa, NaH, RbH, KH, H2, Li2, K2, H +2 , BeH+ and Li +2 . From these fits, it was verified that these new proposals are able to adequately describe homonuclear, heteronuclear and cationic diatomic systems with good accuracy. Vibrational spectroscopic constant results obtained from these two proposals are in good agreement with experimental data.

Use of the deformed exponentialfunction to improve the accuracyof potential energy curves

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Acknowledgments

The authors gratefully acknowledge the financial support from the following Brazilian Research Councils: National Council for Scientific and Technological Development (CNPq), Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), Fundação de Apoio à Pesquisa do Distrito Federal (FAPDF) and Fundações de Empreendimentos Científicos e Tecnológicos (FINATEC).

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Authors and Affiliations

  1. Institute of Physics, University of Brasília, Brasília, DF, Brazil

    José Erinaldo da Fonsêca, Wiliam Ferreira da Cunha & Ricardo Gargano

  2. Institute of Chemistry, University of Brasília, Brasília, DF, Brazil

    Heibbe Cristhian B. de Oliveira

Authors
  1. José Erinaldo da Fonsêca
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  2. Heibbe Cristhian B. de Oliveira
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  3. Wiliam Ferreira da Cunha
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  4. Ricardo Gargano
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Correspondence to Ricardo Gargano.

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This paper belongs to Topical Collection Brazilian Symposium of Theoretical Chemistry (SBQT2013)

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da Fonsêca, J.E., de Oliveira, H.C.B., da Cunha, W.F. et al. Alternative analytical forms to model diatomic systems based on the deformed exponential function. J Mol Model 20, 2297 (2014). https://doi.org/10.1007/s00894-014-2297-2

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  • DOI: https://doi.org/10.1007/s00894-014-2297-2

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