Excited states of the hydrogen molecule in magnetic fields: The triplet<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Σ</mml:mi></mml:math>states of the parallel configuration

Schmelcher, Peter; Detmer, T.; Cederbaum, Lorenz S.

doi:10.1103/physreva.64.023410

Cited by 34 publications

(26 citation statements)

References 32 publications

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“…Best studied molecules and molecular ions are diatomic systems, especially the H 2 + ion (Kappes and Schmelcher 1996, and references therein) and the H 2 molecule (Schmelcher et al 2001, and references therein). Lai (2001) obtained approximate expressions for binding energies of low-lying levels of the H 2 molecule at γ 10 3 .…”

Section: Molecules and Molecular Ionsmentioning

confidence: 99%

Neutron Stars—Thermal Emitters

2014

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Confronting theoretical models with observations of thermal radiation emitted by neutron stars is one of the most important ways to understand the properties of both, superdense matter in the interiors of the neutron stars and dense magnetized plasmas in their outer layers. Here we review the theory of thermal emission from the surface layers of strongly magnetized neutron stars, and the main properties of the observational data. In particular, we focus on the nearby sources for which a clear thermal component has been detected, without being contaminated by other emission processes (magnetosphere, accretion, nebulae). We also discuss the applications of the modern theoretical models of the formation of spectra of strongly magnetized neutron stars to the observed thermally emitting objects.

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Section: Molecules and Molecular Ionsmentioning

confidence: 99%

Neutron Stars—Thermal Emitters

2014

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“…However, the ungerade triplet states of the 3C: symmetry are still not analysed with very high resolution. It is thus surprising that such information is almost absent in the vast literature about the 3C+ states spectra of the H2 molecule [3,6,8,9]. The comprehensive ab initio studies of Kolos et al [23,47, did not include relativistic spin-dependent perturbations, and their influence on the splitting of the 3C+ triplet state spin sublevels remains unknown.…”

Section: Discussionmentioning

confidence: 96%

“…The comprehensive ab initio studies of Kolos et al [23,47, did not include relativistic spin-dependent perturbations, and their influence on the splitting of the 3C+ triplet state spin sublevels remains unknown. Even recent calculations [8] of excited 3C+ triplet states of the hydrogen molecule in a magnetic field do not consider the zero-field splitting, which should, in our view, be the starting point in such studies. The well-known continuous a+ b emission does not provide information about the a3Cg' and b3C: triplet states spin splitting [3].…”

Section: Discussionmentioning

confidence: 97%

Fine and hyperfine structure in three low-lying³Σ⁺states of molecular hydrogen

et al. 2003

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The fine structure constant (electron spin-spin coupling) and the hyperfine structure parameters (electron-nuclear spin coupling, including spin-rotation and electron-nuclear quadrupole coupling) in the low-lying triplet states b3C:, a3C,f and e3C; of molecular hydrogen and deuterium are calculated using a recently developed technique with full configuration interaction and multiconfiguration self-consistent field wave functions. The secondorder spin-orbit coupling contribution to the 3C+ states splitting is negligible, and the calculations therefore provide a good estimate of the zero-field splitting based only on the electron spin-spin coupling values. For the bound a3C; state a negligible zero-field splitting is found, in qualitative agreement with the e-a spectrum. The zero-field splitting parameter is considerable for the repulsive b3C; state (~1 cm-') and of intermediate size for the bound e3C: state. The isotropic hyperfine coupling constant is very large not only for the valence b3C; state (1580MHz) but also for the Rydberg a and e triplet states (~1400MHz). The quadrupole coupling constants for the deuterium isotopes are negligible (0.04-0.07 MHz) for all studied triplet states. The electric dipole activity of the spin sublevels in the triplet-singlet transitions to the ground state is estimated by means of the quadratic response technique.

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“…The investigation of H 2 molecule in strong magnetic field of order >10 9 G has gained significant attraction during last few years [5,[10][11][12][13][14][15][16][17]. The various approaches that exist for study of H 2 molecule in strong magnetic fields are mainly time-independent (TI) studies based on Hartree-Fock (HF) method apart from a few studies employing density functional theory (DFT) [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Effective potential energy curves of H₂ molecule evolving in a strong time‐dependent magnetic field

Vikas

2010

Int J of Quantum Chemistry

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Evolution of hydrogen molecule, starting initially from its field-free ground state, in a time-dependent (TD) magnetic field of order 10 11 G is presented in a parallel internuclear axis and magnetic field-axis configuration. Effective potential energy curves (EPECs), in terms of exchange and correlation energy, of the hydrogen molecule as a function of TD magnetic-field strength, are analyzed through TD density functional computations based on a quantum fluid dynamics approach. The numerical computations are performed for internuclear separation R ranging from 0.1 to 14.0 a.u. The EPECs exhibit field-dependent significant potential-well minima both at large internuclear separations and at short internuclear separations with a considerable increase in the exchange and correlation energy of the hydrogen molecule. The results, when compared with the time-independent (TI) studies involving static TI magnetic fields, reveal TD behavior of field-dependent crossovers between different spin-states of hydrogen molecule as indicated by the TI investigations in static magnetic fields. Besides this, present work reveals interesting dynamics in the TD total-electronic charge-density distribution of the hydrogen molecule.For a TD magnetic field B(t) applied along thẽ z direction on a cylindrical grid, the GNLSE [Eq. (11)], for a molecular system starting initially (at t VIKAS 3138 INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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Excited states of the hydrogen molecule in magnetic fields: The tripletΣstates of the parallel configuration

Cited by 34 publications

References 32 publications

Neutron Stars—Thermal Emitters

Neutron Stars—Thermal Emitters

Fine and hyperfine structure in three low-lying³Σ⁺states of molecular hydrogen

Effective potential energy curves of H₂ molecule evolving in a strong time‐dependent magnetic field

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Excited states of the hydrogen molecule in magnetic fields: The tripletΣstates of the parallel configuration

Cited by 34 publications

References 32 publications

Neutron Stars—Thermal Emitters

Neutron Stars—Thermal Emitters

Fine and hyperfine structure in three low-lying3Σ+states of molecular hydrogen

Effective potential energy curves of H2 molecule evolving in a strong time‐dependent magnetic field

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Product

Resources

About

Fine and hyperfine structure in three low-lying³Σ⁺states of molecular hydrogen

Effective potential energy curves of H₂ molecule evolving in a strong time‐dependent magnetic field