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arXiv:1204.5391 · Europhysics Letters (EPL)

Morse potential derived from first principles

Raimundo N. Costa Filho, G. Alencar, Bo-Sture Skagerstam, José S. Andrade

Published Jan 1, 2013• 98 citations
arXivHTMLPDF

Abstract

We show that a direct connection can be drawn, based on fundamental quantum principles, between the Morse potential, extensively used as an empirical description for the atomic interaction in diatomic molecules, and the harmonic potential. This is conceptually achieved here through a non-additive translation operator, whose action leads to a perfect equivalence between the quantum harmonic oscillator in deformed space and the quantum Morse oscillator in regular space. In this way, our theoretical approach provides a distinctive first principle rationale for anharmonicity, therefore revealing a possible quantum origin for several related properties as, for example, the dissociation energy of diatomic molecules and the deformation of cubic metals.

DOI
10.1209/0295-5075/101/10009

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We show that a direct connection can be drawn, based on fundamental quantum principles, between the Morse potential, extensively used as an empirical description for the atomic interaction in diatomic molecules, and the harmonic potential. This is conceptually achieved here through a non-additive translation operator, whose action leads to a perfect equivalence between the quantum harmonic oscillator in deformed space and the quantum Morse oscillator in regular space. In this way, our theoretical approach provides a distinctive first principle rationale for anharmonicity, therefore revealing a possible quantum origin for several related properties as, for example, the dissociation energy of diatomic molecules and the deformation of cubic metals.
We model an anharmonic diatomic molecule using deformed creation and annihilation operators such that the energy spectrum generated by a Hamiltonian of the harmonic oscillator's form written in terms of deformed operators is similar to that of a Morse potential. We construct an approximate time evolution operator and evaluate transition probabilities which are compared with those obtained by an expansion in a basis of Morse eigenfunctions. The algebraic results compare favorably with the numerical results.
The vibrational motion equations of both homo- and hetero-nuclei diatomic molecules are here derived for the first time. A diatomic molecule is first considered as a quantum mechanics oscillator. The second- and third-order Hamiltonian operators are then formed by substituting the number operator for the quantum number in the corresponding energy eigenvalues. The temporal variations of relative position and linear momentum of two oscillating atoms are calculated by solving Heisenberg's equations of motion. The results indicate that the oscillatory behaviour of diatomic molecules are described by the wave packets which consisted of two different frequencies. The stability theory of optical oscillators (lasers) is then exploited to determine the stability conditions of an oscillating diatomic molecule in the different energy levels of Morse potential. It peculiarly turned out that the diatomic molecules are exactly dissociated at the energy level in which their equations of motion become unstable. We also determine the minimum oscillation frequency (cut-off frequency) of a diatomic molecule at the dissociation level of Morse potential.
Abstract. The Morse potential one-dimensional quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent states similar to the one of harmonic oscillator using ladder operators. Properties of these states are analysed with respect to the localization in position, minimal Heisenberg uncertainty relation, the statistical properties and illustrated with examples using the finite number of states in a well-known diatomic molecule. 1.
The Morse potential one-dimensional quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent states similar to the one of the harmonic oscillator using ladder operators. The properties of these states are analysed with respect to the localization in position, minimal Heisenberg uncertainty relation, the statistical properties and illustrated with examples using the finite number of states in a well-known diatomic molecule. This article is part of a special issue of Journal of Physics A: Mathematical and Theoretical devoted to ‘Coherent states: mathematical and physical aspects’.
The Morse potential quantum system is a realistic model for studying vibrations of atoms in a diatomic molecule. This system is very close to the harmonic oscillator one. We thus propose a construction of squeezed coherent states similar to the one of harmonic oscillator using ladder operators. Properties of these states are analysed with respect to the localization in position, minimal Heisenberg uncertainty relation, the statistical properties and illustrated with examples using the finite number of states in a well-known diatomic molecule.
In this paper, we consider the one-dimensional anharmonic oscillator, which represents well the anharmonic vibrations in diatomic molecules. For the description of the associate potential we use the Morse potential, which gives a good approximation of the experimentally observed vibrational modes of molecules and hence contributes to the realistic description of the spectrum of diatomic molecules. The generalized and Gaussian coherent states are thus constructed and compared in terms of the localization of the particle in those states. We apply these results to the example of the sodium chloride molecule, 1 H 35 Cl.