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Physical Review A

Hydrogen atom moving across a magnetic field

Yu. E. Lozovik, S. Yu. Volkov

Published Aug 23, 2004• 14 citations
Publisher

Abstract

A hydrogen atom moving across a magnetic field is considered in a wide region of magnitudes of magnetic field and atom momentum. We solve the Schr\"odinger equation of the system numerically using an imaginary time method and find wave functions of the lowest states of atom. We calculate the energy and the mean electron-nucleus separation as a function of atom momentum and magnetic field. All the results obtained could be summarized as a phase diagram on the ``atom-momentum -- magnetic-field'' plane. There are transformations of wave-function structure at critical values of atom momentum and magnetic field that result in a specific behavior of dependencies of energy and mean interparticle separation on the atom momentum $P.$ We discuss a transition from the Zeeman regime to the high magnetic field regime. A qualitative analysis of the complicated behavior of wave functions vs $P$ based on the effective potential examination is given. We analyze a sharp transition at the critical momentum from a Coulomb-type state polarized due to atom motion to a strongly decentered (Landau-type) state at low magnetic fields. A crossover occurring at intermediate magnetic fields is also studied.

DOI
10.1103/physreva.70.023410

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Proceedings of the National Academy of Sciences•Jun 1, 1927•38 citations
A hydrogen atom moving across a magnetic field is considered in a wide region of magnitudes of magnetic field and atom momentum. We solve the Schr"odinger equation of the system numerically using an imaginary time method and find wave functions of the lowest states of atom. We calculate the energy and the mean electron-nucleus separation as a function of atom momentum and magnetic field. All the results obtained could be summarized as a phase diagram on the ``atom-momentum -- magnetic-field'' plane. There are transformations of wave-function structure at critical values of atom momentum and magnetic field that result in a specific behavior of dependencies of energy and mean interparticle separation on the atom momentum P.P.P. We discuss a transition from the Zeeman regime to the high magnetic field regime. A qualitative analysis of the complicated behavior of wave functions vs PPP based on the effective potential examination is given. We analyze a sharp transition at the critical momentum from a Coulomb-type state polarized due to atom motion to a strongly decentered (Landau-type) state at low magnetic fields. A crossover occurring at intermediate magnetic fields is also studied.
A simple and accurate variational method is formulated and applied to the ground and excited states of the hydrogen atom as well as the hydrogen molecule ion in a homogeneous magnetic field of arbitrary strength. For the ground state, the electronic wave function o is assumed to be a function of a single, appropriately chosen variable R which contains a variational parameter. The functional form of o, and the corresponding energy, are determined by solving a Schr6dinger- like equation, in which the variational parameter appears explicitly in the kinetic and potential energy terms. The variational parameter is optimized by minimizing the lowest eigenvalue of the equation. Excited states may also be obtained by a slight modification of the method, and explicit calculations are carried out for the m1 = - 1 first excited state of hydrogen and the ( )-state of H2 +. Numerical comparisons are made with some recent papers in the literature. Subject headings: atomic processes - magnetic fields - molecular processes - quantum mechanics
Abstract The problem of the hydrogen atom in a magnetic field can be treated satisfactorily by approximate methods which are quite accurate for very low or very high magnetic field strengths. Before this paper the only useful treatments for intermediate field strengths were variational methods giving upper bounds to the energies. As described in the paper the diffusion QMC method was applied in the same way as in earlier solutions for the hydrogen atom, but with additional magnetic terms added to the Hamiltonian expression. These include complex expressions and the required wavefunction includes a corresponding factor. With the magnetic field aligned along one axis, integration over the angle ϕ in (r, θ, ϕ) coordinates reduces the additional terms to real functions of r and z as well as the magnetic quantum number m. In the diffusion/multiplication processes of a random walk procedure these may be simply included with the potential energy term. In this study the energy at each step was determined from the average multiplication factor for the walkers. Importance sampling was not used. Results were obtained for quantum numbers m = 0, 1 at each of three magnetic field strengths. A comparison of results showed good agreement with the lowest values obtained in several of the earlier analytic variational calculations.
The two-dimensional hydrogen atom in an external magnetic field is considered in the context of phase space. Using the solution of the Schrödinger equation in phase space, the Wigner function related to the Zeeman effect is calculated. For this purpose, the Bohlin mapping is used to transform the Coulomb potential into a harmonic oscillator problem. Then, it is possible to solve the Schrödinger equation easier by using the perturbation theory. The negativity parameter for this system is realised.
For pt.I see ibid., vol.17, p.29-52 (1984). Wavelengths, dipole strengths, oscillator strengths and transition probabilities for electromagnetic transitions between low-lying states of the hydrogen atom embedded in a magnetic field of arbitrary strength (0<B<or=4.70*10 8 T) are calculated with high numerical accuracy for a sufficiently dense mesh of B values using the wavefunctions and energy values determined in paper I by expanding the wavefunctions in terms of spherical harmonics (weak and moderate fields), or in terms of Landau states (strong and very strong fields). Effects caused by the finiteness of the proton mass are taken into account, and the scaling laws are quoted by the aid of which the results presented can be utilised to cover quantitatively the whole hydrogenic sequence in intense magnetic fields; finally, the quality of the results of previous calculations is checked.
The problem of the motion of a particle attracted by two fixed centers of force according to the Coulomb force law can be treated by classical mechanics and has been used in quantum theory by Pauli and Messen for a theory of the hydrogen molecule ion.1 In the quantum mechanics, where the energy levels are determined as the “eigenwerte” of Schrodinger’s equation, the variables are separable and the boundary value problem is easily set up. But thus far a satisfactory treatment of the differential equations involved is lacking. Burrau2 has recently carried out a numerical integration of the problem for the lowest energy level of an electron moving under the influence of two fixed centers of Coulomb attraction as a function of the distance apart of these centers. In this paper, Burrau’s data are used to give a semi-quantitative discussion of the neutral hydrogen molecule. His values are: Nuclear separation 1.0 1.3 1.6 1.8 2.0 2.2 2.4 2.95 Electronic energy 2.896 2.648 2.436 2.309 2.204 2.109 2.025 1.836 The unit of separation is the Bohr l1 orbit radius of hydrogen atom, that of energy is the ionization potential of atomic hydrogen.