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Physical Review A

Binding energy and triplet-singlet splitting for the hydrogen molecule in ultrahigh magnetic fields

A. V. Korolev, M. A. Liberman

Published Feb 1, 1992• 44 citations
Publisher

Abstract

The energy difference of triplet and singlet states due to exchange coupling, the energy levels, the ground binding state, and the wave functions is calculated for a hydrogen molecule in an ultrahigh magnetic field when the distance between the Landau levels e\ensuremath{\Elzxh}H/mc exceeds the Coulomb unit (Rydberg) ${\mathit{me}}^{4}$/2${\mathrm{\ensuremath{\Elzxh}}}^{2}$. The results are asymptotically exact at the interatomic distance R, which is large compared with the atomic size and for high magnetic fields. It is shown here that the triplet electron term has a minimum at large interatomic distances corresponding to the formation of the ground state of a stable ${\mathrm{H}}_{2}$ molecule. For the hydrogen molecule in an ultrahigh magnetic field, the energy of the singlet state also has a deep minimum at R1, which is much higher than the triplet one and may be a metastable state only.

DOI
10.1103/physreva.45.1762

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H- and He in a uniform magnetic field: Ground-state wave functions, energies, and binding energies for fields below 109 G

Chang‐Hwan Park, Anthony F. Starace

Wave functions, energies, and binding energies for the lowest singlet states of H- and He in uniform magnetic fields B<109 G are calculated using an adiabatic approximation in hyperspherical coordinates. In computing the angular part of the wave functions, a coupled expansion in one-electron oblate spheroidal angle functions is used. In addition to contracting the two-electron wave function radially, the magnetic field is found to distort the angular part of the wave function mainly by reducing the ss1S character of the state and replacing it with an sd 1D character. Results for energies and binding energies are comparable with those obtained in variational calculations. In order to compute the binding energies of H- and He we have also calculated the binding energies of the ground states of H and He+ in uniform magnetic fields B<109 G using the adiabatic oblate-spheroidal-coordinate method of Starace and Webster.

•Feb 1, 1984•0 citations
The energy difference of triplet and singlet states due to exchange coupling, the energy levels, the ground binding state, and the wave functions is calculated for a hydrogen molecule in an ultrahigh magnetic field when the distance between the Landau levels e\ensuremath{\Elzxh}H/mc exceeds the Coulomb unit (Rydberg) me4{\mathit{me}}^{4}me4/2\ensuremath\Elzxh2{\mathrm{\ensuremath{\Elzxh}}}^{2}\ensuremath\Elzxh2. The results are asymptotically exact at the interatomic distance R, which is large compared with the atomic size and for high magnetic fields. It is shown here that the triplet electron term has a minimum at large interatomic distances corresponding to the formation of the ground state of a stable H2{\mathrm{H}}_{2}H2​ molecule. For the hydrogen molecule in an ultrahigh magnetic field, the energy of the singlet state also has a deep minimum at R1, which is much higher than the triplet one and may be a metastable state only.
Analytical expressions for the pair interaction potential between hydrogen atoms in a high magnetic field are derived for the triplet and singlet terms. The results are asymptotically exact for large interatomic distance R compared with the atomic size and in the limit of ultrahigh magnetic fields. It is shown that the ground state of the hydrogen molecule in a high magnetic field is the triplet term 3 Π u , which corresponds to the case when one atom is in the ground state and the other is in the first excited state. The interaction between two ground-state hydrogen atoms in the term 3 Σ u is very weak. The energy of the singlet term 1 Σ g has a deep minimum, which is much higher than the triplet one and may be a metastable state of a hydrogen molecule only.
We investigate the hydrogen molecule in a strong parallel magnetic field using a fully numerical Hartree-Fock approach. We find that for magnetic fields below $4.2\ifmmode\times\else\texttimes\fi{}{10}^{4}$ T the ground state of H2{\mathrm{H}}_{2}H2​ is the strongly bound singlet state ${}^{1}{\ensuremath{\Sigma}}_{g},$ for magnetic fields stronger than $3\ifmmode\times\else\texttimes\fi{}{10}^{6}$ T the ground state of the molecule is the strongly bound triplet ${}^{3}{\ensuremath{\Pi}}_{u},$ and for magnetic fields between $4.2\ifmmode\times\else\texttimes\fi{}{10}^{4}$ T and $3\ifmmode\times\else\texttimes\fi{}{10}^{6}$ T the symmetry of the ground state is the triplet state ${}^{3}{\ensuremath{\Sigma}}_{u},$ which is characterized by repulsion at intermediate internuclear distances and by a weak quadrupole-quadrupole interaction between atoms at large internuclear separation. In this region of magnetic field strength the hydrogen molecule is bound weakly, if at all; the hydrogen atoms behave like a weakly nonideal gas of Bose particles and can form a superfluid phase predicted in earlier works [Korolev and Liberman, Phys. Rev. Lett. 72, 270 (1994)]. For magnetic fields between $\ensuremath{\approx}3\ifmmode\times\else\texttimes\fi{}{10}^{5}$ T and $3\ifmmode\times\else\texttimes\fi{}{10}^{6}$ T the triplet state ${}^{3}{\ensuremath{\Pi}}_{u}$ is found to be metastable. This state may be responsible for an unknown excitonic line observed experimentally [Timofeev and Chernenko, JETP Lett. 61, 617 (1995)].
The electronic structure of the hydrogen molecule is investigated for the parallel configuration. The ground states of the \ensuremath{\Sigma} manifold are studied for ungerade and gerade parity as well as singlet and triplet states covering a broad regime of field strengths from B=0B=0B=0 up to B=100a.u.B=100\mathrm{a}.\mathrm{u}.B=100a.u. A variety of interesting phenomena can be observed. For the ${}^{1}{\ensuremath{\Sigma}}_{g}$ state we found a monotonous decrease of the equilibrium distance and a simultaneous increase of the dissociation energy with growing magnetic-field strength. The ${}^{3}{\ensuremath{\Sigma}}_{g}$ state is shown to develop an additional minimum which has no counterpart in field-free space. The ${}^{1}{\ensuremath{\Sigma}}_{u}$ state shows a monotonous increase in the dissociation energy with a first increasing and then decreasing internuclear distance of the minimum. For this state the dissociation channel is ${\mathrm{H}}_{2}{\ensuremath{\rightarrow}\mathrm{H}}^{\mathrm{\ensuremath{-}}}{+\mathrm{H}}^{+}$ for magnetic field strengths $B\ensuremath{\gtrsim}20\mathrm{a}.\mathrm{u}.$ due to the existence of strongly bound ${\mathrm{H}}^{\mathrm{\ensuremath{-}}}$ states in strong magnetic fields. The repulsive ${}^{3}{\ensuremath{\Sigma}}_{u}$ state possesses a very shallow van der Waals minimum for magnetic-field strengths smaller than 1.0 a.u. within the numerical accuracy of our calculations. The ${}^{1}{\ensuremath{\Sigma}}_{g}$ and ${}^{3}{\ensuremath{\Sigma}}_{u}$ states cross as a function of BBB and the ${}^{3}{\ensuremath{\Sigma}}_{u}$ state, which is an unbound state, becomes the ground state of the hydrogen molecule in magnetic fields $B\ensuremath{\gtrsim}0.2\mathrm{a}.\mathrm{u}.$ This is of particular interest for the existence of molecular hydrogen in the vicinity of white dwarfs. In superstrong fields the ground state is again a strongly bound state, the ${}^{3}{\ensuremath{\Pi}}_{u}$ state.
We present high-resolution spectroscopy of Rb2{\mathrm{Rb}}_{\text{2}}Rb2​ ultralong-range Rydberg molecules bound by mixed singlet-triplet electron-neutral atom scattering. The mixing of the scattering channels is a consequence of the hyperfine interaction in the ground-state atom, as predicted recently by Anderson et al. [Phys. Rev. A 90, 062518 (2014)]. Our experimental data enable the determination of the effective zero-energy singlet sss-wave scattering length for Rb. We show that an external magnetic field can tune the contributions of the singlet and the triplet scattering channels and therefore the binding energies of the observed molecules. This mixing of molecular states via the magnetic field results in observed shifts of the molecular line which differ from the Zeeman shift of the asymptotic atomic states. Finally, we calculate molecular potentials using a full diagonalization approach including the ppp-wave contribution and all orders in the relative momentum kkk, and compare the obtained molecular binding energies to the experimental data.
Wave functions, energies, and binding energies for the lowest singlet states of ${\mathrm{H}}^{\ensuremath{-}}$ and He in uniform magnetic fields B<109B<{10}^{9}B<109 G are calculated using an adiabatic approximation in hyperspherical coordinates. In computing the angular part of the wave functions, a coupled expansion in one-electron oblate spheroidal angle functions is used. In addition to contracting the two-electron wave function radially, the magnetic field is found to distort the angular part of the wave function mainly by reducing the ss1S\mathrm{ss}^{1}Sss1S character of the state and replacing it with an sd1D\mathrm{sd}^{1}Dsd1D character. Results for energies and binding energies are comparable with those obtained in variational calculations. In order to compute the binding energies of ${\mathrm{H}}^{\ensuremath{-}}$ and He we have also calculated the binding energies of the ground states of H and He+{\mathrm{He}}^{+}He+ in uniform magnetic fields B<109B<{10}^{9}B<109 G using the adiabatic oblate-spheroidal-coordinate method of Starace and Webster.
Wave functions, energies, and binding energies for the lowest singlet states of H- and He in uniform magnetic fields B<109 G are calculated using an adiabatic approximation in hyperspherical coordinates. In computing the angular part of the wave functions, a coupled expansion in one-electron oblate spheroidal angle functions is used. In addition to contracting the two-electron wave function radially, the magnetic field is found to distort the angular part of the wave function mainly by reducing the ss1S character of the state and replacing it with an sd 1D character. Results for energies and binding energies are comparable with those obtained in variational calculations. In order to compute the binding energies of H- and He we have also calculated the binding energies of the ground states of H and He+ in uniform magnetic fields B<109 G using the adiabatic oblate-spheroidal-coordinate method of Starace and Webster.