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Rovibrational energies and spectroscopic constants for H2O−Ng complexes

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Abstract

In this work, rovibrational energies and spectroscopic constants for the water −Ng complexes (Ng = He, Ne, Ar, Kr and Xe) were calculated through two different approaches (by solving the Nuclear Schrödinger equation and by applying the Dunham’s method) and using two different potential energy curves (PEC). These PEC were determined using potential parameters obtained through molecular beam scattering experiments and accurate theoretical calculation, respectively. It was found that the theoretical rovibrational energies are in a good agreement (only for the lowest numbers of vibrational states) with those obtained through experimental PEC. Another important conclusions was regarding the calculated first two rovibrational energies for the H 2 O−Ar system, that are in a good agreement with the experimental data.

Experimental potential energy curves for H2O−He, H2O−Ne, H2O−Kr, and H2O−Xe systems and its vibrational states

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Authors and Affiliations

  1. Institute of Physics, University of Brasilia, CP 4455, Brasilia, 70919-970, Brazil

    Wiliam F. da Cunha, Rhuiago Mendes de Oliveira, Luiz F. Roncaratti, Geraldo M. e Silva & Ricardo Gargano

  2. Institute of Chemistry, University of Brasilia, CP 4478, Brasilia, 70904-970, Brazil

    João B. L. Martins

  3. Departments of Chemistry and Physics, Quantum Theory Project, University of Florida, Gainesville, FL, 32611, USA

    Ricardo Gargano

Authors
  1. Wiliam F. da Cunha
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  2. Rhuiago Mendes de Oliveira
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  3. Luiz F. Roncaratti
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  4. João B. L. Martins
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  5. Geraldo M. e Silva
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  6. Ricardo Gargano
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Corresponding author

Correspondence to Ricardo Gargano.

Additional information

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

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da Cunha, W.F., de Oliveira, R.M., Roncaratti, L.F. et al. Rovibrational energies and spectroscopic constants for H2O−Ng complexes. J Mol Model 20, 2498 (2014). https://doi.org/10.1007/s00894-014-2498-8

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  • DOI: https://doi.org/10.1007/s00894-014-2498-8

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