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Hydrogen Spectrum for the Proton Hopping Randomly Between Two Sites

José Angel Lesteiro Tejeda

Published Dec 16, 2025• 0 citations
Publisher

Abstract

The hydrogen spectrum is explored as a sensitive probe of a massive object being in a superposition of two distinct locations. Here I solve the simpler but instructive semiclassical problem of the proton hopping stochastically between two sites but forbidden to be anywhere else, analogous to the superposition over two locations. Although the model is semiclassical, it captures symmetry properties and the structure of the energy spectrum that one would expect in a fully quantum treatment. The hydrogen atom is a well-understood system whose spectroscopy reaches exceptional precision, and its semiclassical description displays symmetry with respect to two fixed locations. I develop a classical model for an electron and a proton, with the proton stochastically hopping between two fixed sites; and describe its classical dynamics mathematically via a one-particle effective Hamiltonian. For this Hamiltonian I identify a set of invariance properties that are characteristic of heteronuclear diatomic molecules and are not as extensive as the SO(4) symmetries present in the traditional models of the hydrogen atom. I connect the classical description of the proton-hopping model with the two-fixed-centre problem with time-dependent charges. I find that there is a lower limit to the hopping distance of the proton below which state-of-the-art measurements cannot resolve the spectral signature predicted; and also an upper limit above which approximation methods are not applicable. I gain meaningful insight into the mechanisms that shape the quantum dynamics of proton tunnelling in hydrogen by analyzing the classical counterpart, leveraging the shared symmetries between quantum and classical analogous systems. My results predict an observable spectral shift in the ground-state energy when the proton is delocalized over two sites separated by a distance large enough to be considered macroscopically distinct. With this research, I support the idea that proton tunnelling inside the hydrogen atom is worth exploring as a probe for a delocalized massive object.

DOI
10.11575/prism/50864

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The hydrogen spectrum is explored as a sensitive probe of a massive object being in a superposition of two distinct locations. Here I solve the simpler but instructive semiclassical problem of the proton hopping stochastically between two sites but forbidden to be anywhere else, analogous to the superposition over two locations. Although the model is semiclassical, it captures symmetry properties and the structure of the energy spectrum that one would expect in a fully quantum treatment. The hydrogen atom is a well-understood system whose spectroscopy reaches exceptional precision, and its semiclassical description displays symmetry with respect to two fixed locations. I develop a classical model for an electron and a proton, with the proton stochastically hopping between two fixed sites; and describe its classical dynamics mathematically via a one-particle effective Hamiltonian. For this Hamiltonian I identify a set of invariance properties that are characteristic of heteronuclear diatomic molecules and are not as extensive as the SO(4) symmetries present in the traditional models of the hydrogen atom. I connect the classical description of the proton-hopping model with the two-fixed-centre problem with time-dependent charges. I find that there is a lower limit to the hopping distance of the proton below which state-of-the-art measurements cannot resolve the spectral signature predicted; and also an upper limit above which approximation methods are not applicable. I gain meaningful insight into the mechanisms that shape the quantum dynamics of proton tunnelling in hydrogen by analyzing the classical counterpart, leveraging the shared symmetries between quantum and classical analogous systems. My results predict an observable spectral shift in the ground-state energy when the proton is delocalized over two sites separated by a distance large enough to be considered macroscopically distinct. With this research, I support the idea that proton tunnelling inside the hydrogen atom is worth exploring as a probe for a delocalized massive object.
Hydrogen atom is studied as a quantum-classical hybrid system, where the proton is treated as a classical object while the electron is regarded as a quantum object. We use a well known mean-field approach to describe this hybrid hydrogen atom; the resulting dynamics for the electron and the proton is compared to their full quantum dynamics. The electron dynamics in the hybrid description is found to be only marginally different from its full quantum counterpart. The situation is very different for the proton: in the hybrid description, the proton behaves like a free particle; in the fully quantum description, the wave packet center of the proton orbits around the center of mass. Furthermore, we find that the failure to describe the proton dynamics properly can be regarded as a manifestation of the fact that there is no conservation of momentum in the mean-field hybrid approach. We expect that such a failure is a common feature for all existing approaches for quantum-classical hybrid systems of Born-Oppenheimer type.
Abstract Since the wavefunction for the ground state of the hydrogen molecule has no nodes, its energy can be determined in QMC without node location error. This paper reports such calculations for the full four-body (two-electron, two-proton) problem to obtain the energy without the use of the Born-Oppenheimer approximation or any other adiabatic approximations. The calculations were carried out with diffusion QMC and with Green’s function QMC. Importance sampling was incorporated into each of the calculations. For the diffusion calculations, extrapolation of energies obtained at several different time-step sizes was required. For the Green’s function calculations there was no time-step error, and sign changes for walkers were avoided by use of a potential energy offset and a minor approximation to eliminate positive potential energies. The energies so determined were not exact but had extremely small systematic errors. The large differences in electron and proton masses led to extensive computation requirements due to the slow equilibration and serial correlation induced by the heavier protons. The calculations were executed on one of the first massively parallel computers, a Thinking Machines CM-2 with 65,536 processors. Frequent communication among the processors was required to balance the number of walkers treated in each.
The quantum manifestations of chaos in the hydrogen atom in a generalized van der Waals potential, which includes the celebrated quadratic-Zeeman-effect problem under an appropriate limiting condition, are studied in detail. Using group-theoretical methods, we derive the matrix elements in an algebraic form. As the Hamiltonian is scale invariant, we introduce an appropriate scaling parameter. By considering the unperturbed hydrogen-atom problem, we demonstrate that suitable changes in the scaling parameter stabilize different parts of the spectrum depending upon the parameter's value. For the present generalized van der Waals potential problem, we utilize this property of the scaling parameter effectively to improve the convergence of eigenvalues while diagonalizing the matrices for various parametric values. Then, we vary one of the system parameters in the range [0,3], study the level statistics, and observe a GOE-Poisson-Brody-Poisson-Brody-Poisson-GOE-type (where GOE means Gaussian orthogonal ensemble) of transition regime hitherto unidentified in any of the perturbed hydrogen-atom problems. Our results are not only in agreement with random-matrix-theory predictions but also justify classical and semiclassical investigations.
Abstract Context Proton transfer in drug–protein cavities is central to enzymatic catalysis and pH-responsive drug delivery, yet classical models often fail to capture the quantum mechanical behavior that governs these processes. The influence of nanoscale confinement on proton dynamics through quantum effects remains poorly understood, limiting our ability to design optimized therapeutic systems. We present a quantum theoretical framework that connects cavity geometry with measurable proton transfer properties, offering new insights for biocatalysis and nanomedicine. Method We developed an analytical model for proton confinement in biological cavities by solving the Schrödinger equation for two spherically symmetric potentials: finite square wells representing hydrophobic environments and Morse potentials for hydrogen-bonded systems. Our approach systematically calculates ground-state energies, wavefunctions, tunneling probabilities, and vibrational overtones. Results show confinement geometry exponentially modulates proton behavior, with tunneling probabilities spanning > 12 orders of magnitude under physiological conditions. Kinetic isotope effects (> 10¹¹) and catalytic enhancements (10³-fold) confirm quantum tunneling dominance. While finite wells promote classical localization, Morse potentials enable efficient proton transfer through delocalization. The model incorporates environmental decoherence and establishes design rules linking cavity parameters to spectroscopic and kinetic signatures, providing a bridge between quantum theory and structural biology.
The hydrogen atom has historically played a foundational role in the development of quantum mechanics, where its discrete energy spectrum is conventionally derived from solutions of the Schrödinger wave equation. In this work we present an alternative formulation in which the hydrogen spectrum emerges without invoking the Schrödinger equation. We consider a semi-quantum framework in which the electron is treated as a classical particle governed by Poisson-bracket dynamics while interacting with a quantized electromagnetic field described using second quantization. The electron moves in the Coulomb potential generated by the proton and simultaneously couples to quantized electromagnetic modes through minimal coupling. The Coulomb system possesses a hidden dynamical symmetry characterized by the Runge–Lenz vector, which enlarges the rotational symmetry to an group for bound states. Within this framework, interactions between the classical particle and the quantized field induce an effective commutation structure in the particle’s phase space. Once this structure emerges, the algebra of the conserved quantities associated with the Runge–Lenz vector becomes identical to the operator algebra used in Pauli’s symmetry-based derivation of the hydrogen spectrum. Consequently, the discrete hydrogen energy levels arise naturally from the combined effects of Coulomb symmetry and particle–field interaction, offering a physically transparent interpretation of atomic quantization and suggesting that wave–particle duality may arise dynamically from interactions with quantized electromagnetic fields.