A Theoretical Study on Vibrational Energies of Molecular Hydrogen and Its Isotopes Using a Semi-classical Approximation

Redi Kristian Pingak; Albert Zicko Johannes; Fidelis Nitti; Meksianis Zadrak Ndii

doi:10.22146/ijc.63294

A Theoretical Study on Vibrational Energies of Molecular Hydrogen and Its Isotopes Using a Semi-classical Approximation

https://doi.org/10.22146/ijc.63294

Redi Kristian Pingak^(1*), Albert Zicko Johannes⁽²⁾, Fidelis Nitti⁽³⁾, Meksianis Zadrak Ndii⁽⁴⁾

(1) Department of Physics, Universitas Nusa Cendana, Jl. Adisucipto Penfui, Kupang 85001, Nusa Tenggara Timur, Indonesia
(2) Department of Physics, Universitas Nusa Cendana, Jl. Adisucipto Penfui, Kupang 85001, Nusa Tenggara Timur, Indonesia
(3) Department of Chemistry, Universitas Nusa Cendana, Jl. Adisucipto Penfui, Kupang 85001, Nusa Tenggara Timur, Indonesia School of Chemistry, University of Melbourne, Masson Road, Parkville, Victoria 3052, Australia
(4) Department of Mathematics, Universitas Nusa Cendana, Jl. Adisucipto Penfui, Kupang 85001, Nusa Tenggara Timur, Indonesia
(*) Corresponding Author

Abstract

This study aims to apply a semi-classical approach using some analytically solvable potential functions to accurately compute the first ten pure vibrational energies of molecular hydrogen (H₂) and its isotopes in their ground electronic states. This study also aims at comparing the accuracy of the potential functions within the framework of the semi-classical approximation. The performance of the approximation was investigated as a function of the molecular mass. In this approximation, the nuclei were assumed to move in a classical potential. The Bohr-Sommerfeld quantization rule was then applied to calculate the vibrational energies of the molecules numerically. The results indicated that the first vibrational transition frequencies (v₁_ß0) of all hydrogen isotopes were consistent with the experimental ones, with a minimum percentage error of 0.02% for ditritium (T₂) molecule using the Modified-Rosen-Morse potential. It was also demonstrated that, in general, the Rosen-Morse and the Modified-Rosen-Morse potential functions were better in terms of calculating the vibrational energies of the molecules than Morse potential. Interestingly, the Morse potential was found to be better than the Manning-Rosen potential. Finally, the semi-classical approximation was found to perform better for heavier isotopes for all potentials applied in this study.

Keywords

semi-classical approximation; classical potential functions; hydrogen isotopes; Bohr-Sommerfeld quantization

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DOI: https://doi.org/10.22146/ijc.63294