This article is cited in 1 paper

Spectroscopy and physics of atoms and molecules

Empirical quality criteria for the approximation of the electronic term of a diatomic molecule by the Morse formula

G. S. Denisov

Saint Petersburg State University, 199034 St. Petersburg, Russia

Abstract: A brief review of the latest results of the application of the approximation of the potential of a diatomic molecule by the Morse model function in applied spectroscopy is presented. The functions of the electronic terms of the diatomic molecules BeH, F$_2$, H$_2$, HCl, and Be$_2$ are compared with their two alternative approximations by the Morse function. As a criterion, we used the differences between the original (approximated) term and its Morse models, which, combined with the dependence of the anharmonicity of the original terms on the vibrational quantum number $\omega_ex_e(v)$, allowed to formulate some generalizations about the deformation of the form the original term in the approximations. Simulation always leads to an increase in the bond energy in the range of 7–50% and to an increase in the number of vibrational levels. In favorable cases, the contour shape is reproduced with a deviation of no more than 100–200 cm$^{-1}$ in the lower part of the potential well.

Keywords: Morse formula, diatomic molecule, anharmonicity, electronic terms, vibrational structure.

Received: 21.04.2022
Revised: 21.04.2022
Accepted: 12.05.2022

DOI: 10.21883/OS.2022.09.53289.3590-22

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