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

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 (v1ß0) 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.

Lead-free Perovskites TlGeClxBr3-x (x=0,1,2,3) as Promising Materials for Solar Cell Application: a DFT Study

“…The variation in the composition of the anions is predicted to affect the structural and electronic behavior of the perovskites. The DFT is used as it is widely known to be more powerful than some simple approximations, such as the semi-classical approximations and the simple matrix methods neglecting electron-electron correlation [46][47][48][49][50][51][52][53][54]. The DFT has been widely applied to various materials and has proven accurate [55][56][57][58][59][60][61][62][63][64].…”