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Molecular Physics

Analytical solutions of Klein–Gordon equation and non-relativistic molecular systems

C. A. Onate, B. B. Deji-Jinadu, O. O. Ajani

Published Apr 17, 2025• 1 citation
Publisher

Abstract

This study examined the relativistic Klein–Gordon equation and highlighted the characteristics of positive and negative energies. Positive energies correspond to real particles, as they exhibit stable motion forward in time, while negative energies correspond to non-real systems due to antiparticles, highlighting the understanding of particles in relativistic quantum theory. The system’s stability is more pronounced at small screening parameters as the creation of particles (indicated by negative energies) also enlarged. The study further explores the contributions of component potentials in an interacting potential, with a focus on the Pöschl–Teller and symmetric trigonometric Rosen–Morse potentials. The duality of positive and negative energy solutions exemplifies the symmetry between matter and antimatter. The solution of the Schrödinger equation with the same potential is also studied and applied to diatomic models, specifically Cl2, Br2, I2, K2, N2 and F2, comparing analytic results with tested data for various quantum states. The analytic results demonstrate excellent agreement with experimental results, with deviations attributed to experimental methods or theoretical model limitations. The study underscores the reliability of the proposed analytic methods for predicting molecular properties.

DOI
10.1080/00268976.2025.2491735

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This study examined the relativistic Klein–Gordon equation and highlighted the characteristics of positive and negative energies. Positive energies correspond to real particles, as they exhibit stable motion forward in time, while negative energies correspond to non-real systems due to antiparticles, highlighting the understanding of particles in relativistic quantum theory. The system’s stability is more pronounced at small screening parameters as the creation of particles (indicated by negative energies) also enlarged. The study further explores the contributions of component potentials in an interacting potential, with a focus on the Pöschl–Teller and symmetric trigonometric Rosen–Morse potentials. The duality of positive and negative energy solutions exemplifies the symmetry between matter and antimatter. The solution of the Schrödinger equation with the same potential is also studied and applied to diatomic models, specifically Cl2, Br2, I2, K2, N2 and F2, comparing analytic results with tested data for various quantum states. The analytic results demonstrate excellent agreement with experimental results, with deviations attributed to experimental methods or theoretical model limitations. The study underscores the reliability of the proposed analytic methods for predicting molecular properties.
Quantum relativistic solutions for a particle in a one-dimensional Morse potential are presented using methods previously proposed and applied to a particle in a harmonic oscillator. The methods lead to both numerical and analytical solutions, with the latter allowing smooth variation of the system parameters from non-relativistic to ultrarelativistic limits. Analytical expressions for the energy levels and wavefunctions are obtained, as solutions to a Schrödinger-type equation, including relativistic effects through a state dependent rescaled mass. The eigenstates of the Morse potential exhibit suitable and smooth behavior, and approach the corresponding harmonic oscillator solutions as the depth of the Morse potential well increases, as expected. A comparison is also presented between the relativistic harmonic oscillator obtained with this method, and the so-called Klein-Gordon oscillator.
In this article, the analytical solution of the Klein-Fock-Gordon equation in the Hülten potential domain is investigated within the framework of ordinary quantum mechanics. The Klein-FockGordon equation, which describes the dynamics of relativistic scalar particles, is of particular interest in the case of interactions with short-range potentials of the central type. The Hülten potential, on the other hand, has an exponentially decreasing form and is widely used in modeling atomic, molecular, and nuclear systems due to its approximation to the short-range Coulomb potential and its rapid decay at large distances. In this work, the radial Klein-Fock-Gordon equation is separated in spherical coordinates and the differential equation for the Hülten potential is reduced to a hypergeometric type equation. By applying the appropriate boundary conditions, the quantization condition for the energy spectrum is obtained and the analytical expression of the energy levels for the bound states is derived. The normalized form of the wave functions is expressed by means of special functions. Analysis of the obtained results shows that the analytical solution of the Klein-Fock-Gordon equation in the Hülten potential leads to a clear manifestation of relativistic effects in the energy spectrum of the system and the structure of the wave functions. The energy spectrum depends not only on the parameters and quantum numbers of the potential, but also on relativistic factors introduced through the speed of light c. A comparison of the wave functions shows that the radial solutions obtained by the Klein-Fock-Gordon equation differ somewhat from those obtained by the Schrödinger equation. The shape and maximum of the radial wave function, which characterizes the probability of a particle being at a certain distance from the center, may change slightly compared to the non-relativistic case. These changes are especially noticeable in regions where the potential is deep and the interaction is stronger. Thus, the analytical solution of the Klein-Fock-Gordon equation in the Hülten potential field both clarifies the nature of relativistic effects and demonstrates agreement with the results of nonrelativistic quantum mechanics in terms of theoretical consistency and accuracy of the limit transition. This indicates that the model is a suitable theoretical framework for a more fundamental and accurate description of short-range interactions in molecular systems. Keywords: Klein-Fock-Gordon equation, Hülten potential, analytical solutions, energy spectrum, relativistic quantum mechanics.
In this study, the deformed Klein–Gordon equation and Schr¨odinger equations were solved with the improved deformed generalized Deng–Fan potential plus the deformed Eckart potential (IDGDFDE-P, in short) model using Bopp’s shift and standard perturbation theory methods in the symmetries of extended quantum mechanics. By employing the improved approximation to the centrifugal term, the relativistic and nonrelativistic bound-state energies are obtained for some selected diatomic molecules such as N2, I2, HCl, CH, LiH, and CO. The relativistic energy shift ΔEtotdfe (n, a, c, b, V0, V1, V2, Θ, σ, χ, j, l, s, m) and the perturbative nonrelativistic corrections ΔEnrdfe (n, α, c, b, V0, V1, V2, Θ, σ, χ, j, l, s, m) appeared as functions of the parameters (α, c, b, V0, V1, V2) and the parameters of noncommutativity (Θ, σ, χ), in addition to the atomic quantum numbers (n, j, l, s, m). In both relativistic and nonrelativistic problems, we show that the corrections to the energy spectrum are smaller than for the main energy in the ordinary cases of RQM and NRQM. A straightforward limit of our results to ordinary quantum mechanics shows that the present results under the IDGDFDE-P model is are consistent with what is obtained in the literature. In the new symmetries of noncommutative quantum mechanics (NCQM), it is not possible to get the exact analytical solutions for l = 0 and l ̸ = 0. Only the approximate ones can be obtained. We have clearly shown that the Schr¨odinger and Klein–Gordon equations in the new symmetries can physically describe two Dirac equations and the Duffin–Kemmer equation within the IDGDFDE-P model in the extended symmetries.
In this research work, within the framework of relativistic and nonrelativistic noncommutative quantum mechanics, the deformed Klein–Gordon and Schrödinger equations were solved with the modified equal vector scalar Manning-Rosen potential that has been of significance interest in recent years using Bopp's shift method and standard perturbation theory in the first-order in the noncommutativity parameters in 3-dimensions noncommutative quantum mechanics. By employing the improved approximation of the centrifugal term, the relativistic and nonrelativistic bound state energies were obtained for some diatomic molecules such as (HCl, CH, LiH, CO, NO, O2, I2, N2, H2, and Ar2). The obtained energy eigenvalues appear as a function of the generalized Gamma function, the parameters of noncommutativity, and the parameters of studied potential, in addition to the atomic quantum numbers . In both relativistic and nonrelativistic problems, we show that the corrections on the spectrum energy are smaller than the main energy in the ordinary cases of RQM and NRQM. A straightforward limit of our results to ordinary quantum mechanics shows that the present result is consistent with what is obtained in the literature. We have seen that the improved approximation of the centrifugal term is better than the other approximations in finding the approximate analytical solutions of the Klein-Gordon and Schrödinger equations for the modified Manning–Rosen potential in RNCQM and NRNCQM.