Eigenvalues and thermal properties of the A1Σ u+ state of sodium dimers

Ridha Horchani*, Nidhal Sulaiman, Safa Al Shafii

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We evaluate the accuracy of the Sun potential model in reproducing the interaction potential energy curve for the state A1 (Formula presented.) of sodium diatomic molecules. The average absolute deviation from the experimental discrete variable representation (DVR) data satisfies the Lippincott criterion. The rovibrational energy levels and the radial wave functions have been calculated and compared with the experimental (DVR) data. With the help of the energy spectra, we propose a straightforward model based on only three experimental parameters to predict with very high accuracy the thermodynamic properties of sodium dimers in a wide range of temperatures. The mean absolute percentage deviations of the predicted values of the molar entropy, the molar enthalpy, and reduced Gibbs free energy from the experimental values taken from the National Institute of Standards and Technology database are 0.75%, 5.68% and 0.66%, respectively.

Original languageEnglish
Article numbere2046194
JournalMolecular Physics
DOIs
Publication statusAccepted/In press - 2022
Externally publishedYes

Keywords

  • energy spectrum
  • Schrödinger equation
  • Sodium molecules
  • Sun potential
  • thermodynamic properties

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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