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INCAS BULLETIN

High probability of transitions in the H-I spectrum and 3D-atomic orbitals geometry

D. R. Constantin, Sorin Stefan RADNEF, Liliana Preda, M. T. Rushton, AGNETA A. MOCANU, Dan Pricopi, V. I. R. Niculescu

Published Mar 13, 2026• 0 citations
Publisher

Abstract

In the framework of the quantum model for hydrogen atom, we use the wave functions provided by the solutions of the Schrödinger equation with Coulomb potential. Considering the radial and angular densities of the localization probability, we identify the representative quantum states that play a high-probability role in transitions for H-I spectra. Besides that, we obtain some other complementary results. So, we present the numerical tables for the radial distributions, the electron density functions and some observables like θ nodal angles, nodal surfaces, along with the ordered sequences of the average radii in the sub-shells associated with this n: ⟨r⟩4f = 18a0 < ⟨r⟩4d = 21a0 < ⟨r⟩4p = 23a0 < ⟨r⟩4s = 24a0 (a0 - the first Bohr radius). Further, we have added the significant scientific 3D-visualization of the orbitals shapes and describe them via the nodal values for θ angles.

DOI
10.13111/2066-8201.2026.18.1.7

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In the framework of the quantum model for hydrogen atom, we use the wave functions provided by the solutions of the Schrödinger equation with Coulomb potential. Considering the radial and angular densities of the localization probability, we identify the representative quantum states that play a high-probability role in transitions for H-I spectra. Besides that, we obtain some other complementary results. So, we present the numerical tables for the radial distributions, the electron density functions and some observables like θ nodal angles, nodal surfaces, along with the ordered sequences of the average radii in the sub-shells associated with this n: ⟨r⟩4f = 18a0 < ⟨r⟩4d = 21a0 < ⟨r⟩4p = 23a0 < ⟨r⟩4s = 24a0 (a0 - the first Bohr radius). Further, we have added the significant scientific 3D-visualization of the orbitals shapes and describe them via the nodal values for θ angles.
Our work utilizes the quantum model of the hydrogen atom which is based on the Schrödinger equation with Coulomb potential. Specifically, we concentrate on the angular components of the wave eigenfunctions derived from this model. We consider the quantum states with n ≤ 4. In order to visualize the orbital shapes of these states, we built in the spherical coordinates system their 3D geometric representations. Furthermore, we use the corresponding spherical harmonics, to calculate the θ nodal values that describe the configurations of these orbital states.
The mere existence of stable atoms, and their arrangement into many-atom nanoscale structures, can only be explained by the laws of quantum mechanics. Indeed, the accumulated evidence regarding the internal structure of atoms motivated the formulation of quantum mechanics at the early twentieth century. Here we focus on single-electron (hydrogen-like) atoms. The dominance of the Coulomb central potential between the electron and nucleus, translates into a simple Schrödinger equation for their relative position distribution. Solving rigorously this equation reveals quantized energy levels, which explains the emission spectra of hydrogen-like atoms (Rydberg formula). The corresponding stationary probability density distributions for the electron around the nucleus are reminiscent of the Bohr model, where classical trajectories (orbits) are replaced by single-electron wave functions (orbitals). The degeneracies of different orbitals, associated with three quantum numbers, will later turn out to be critical for understanding many-electron atoms and the periodic table of the elements.
The Bohr model is highly successful in explaining many features of the hydrogen atom. The ground state wave function does not have any angular dependence. The normalized hydrogen atom wave functions are directly accessible in Mathematica and can be readily verified as solutions of the Schrodinger equation. Get the hydrogen atom ground state wave function in terms of the Bohr radius a. The probability of finding the electron per volume at a given location is given by the square of the wave function. The electron has only a very tiny probability of being found inside the proton, whose size is about 1 fm.
This chapter begins with the simple solution of the Schrödinger equation for hydrogen atom for which the energy value has been derived. The Bohr radius of H atom has also been computed. After this, this chapter provides the generalised solution of the Schrödinger equation for H atom/hydrogen-like species in which F equation, R equation, and T equations have been derived in a simple and lucid way. This chapter also deals with the Laguerre differential equation, Laguerre polynomials, Rodrigues formula for the Laguerre polynomials, Laguerre associated equation and its solution, associated Laguerre polynomials, Rodrigues formula for the associated Laguerre polynomials, and solution of the radial equation. It also provides normalisation of the radial wave function and complete wave function; for the hydrogen atom, hydrogenic atomic orbital; electron density of 1 s electron; mathematical background of shape of orbitals; the most probable distance of electron from nucleus of hydrogen atom, and average distance of electron from the nucleus of hydrogen atom. The end of this chapter describes the references and adequate computational problems (solved problems and question on concepts).
Previous attempts to represent graphically the Schrodinger electron cloud for hydrogen-like atoms have been so successful that similar graphical representations have been looked for on the Dirac theory. With a single electron specified on Dirac's theory by a set of four wave functions instead of one, the probability density $\ensuremath{\Psi}{\ensuremath{\Psi}}^{*}={\ensuremath{\psi}}_{I}{{\ensuremath{\psi}}_{I}}^{*}+{\ensuremath{\psi}}_{2}{{\ensuremath{\psi}}_{2}}^{*}+{\ensuremath{\psi}}_{3}{{\ensuremath{\psi}}_{3}}^{*}+{\ensuremath{\psi}}_{4}{{\ensuremath{\psi}}_{4}}^{*}$ is treated by considering, as on the Schrodinger theory, the independent angular and radial factors separately. Tables and graphs are given for $\ensuremath{\Psi}{\ensuremath{\Psi}}^{*}$ as a function of $\ensuremath{\theta}$ alone. The graphs are compared with and shown to correspond closely to the space quantization of the classical electron orbits. Graphs representative of $\ensuremath{\Psi}{\ensuremath{\Psi}}^{*}$ as a function of rrr alone are given and compared with the electronnucleus distances of the corresponding electron orbits. The radial and angular factors are brought together by means of a mechanical device described previously, which when photographed represents closely the electron-cloud $\ensuremath{\Psi}{\ensuremath{\Psi}}^{*}$. Photographs are given for the states 12S121^{2}S_{\frac{1}{2}}12S21​​, 22P12,322^{2}P_{\frac{1}{2}, \frac{3}{2}}22P21​,23​​, 32D32,523^{2}D_{\frac{3}{2}, \frac{5}{2}}32D23​,25​​ 42F52,724^{2}F_{\frac{5}{2}, \frac{7}{2}}42F25​,27​​, and 52G725^{2}G_{\frac{7}{2}}52G27​​, with $m=\ifmmode\pm\else\textpm\fi{}\frac{1}{2},\ifmmode\pm\else\textpm\fi{}\frac{3}{2},\ensuremath{\cdots}\ifmmode\pm\else\textpm\fi{}j$
This chapter physical properties of the hydrogen atom and its Hamiltonian function as a particle in a spherically symmetric potential having a wave function as a product of the radial function and spherical harmonic function. Hereafter, it comes to two independent wave equations: the radial equation and the angular equation. After some derivation, it is shown that the angular equation is a product of the azimuthal angle equation and polar angle equation (as discussed in the previous chapter). The azimuthal angle equation is similar to the particle in a ring problem from the previous chapter and after some derivation the polar angle equation becomes an associated Legendre equation with well-known polynomials as solutions. Next, the solution to the radial equation is presented which becomes after some derivation an associated Laguerre equation with well-known polynomials as solutions and from this result is obtained the energy equation for the hydrogen-like atom. Subsequently, it is derived the normalization constant of the radial function. Afterwards, the numerical analysis of the radial equation of the hydrogen atom along with its corresponding Fortran code is presented. Finally, the hydrogen atomic orbitals equations and plots are depicted followed by the fine structure of the hydrogen (198 words).