Excited states of the hydrogen molecule in magnetic fields: The singlet<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.61.043411

Cited by 20 publications

(7 citation statements)

References 41 publications

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“…Investigations regarding the excited states of hydrogen molecule in strong magnetic field in the region 0 < B < 100 a.u. have been carried out . Interesting features about diatomic and linear chain molecules in strong magnetic fields include that with an increase in field strength chemical binding energy increases and bond distance decreases .…”

Section: Introductionmentioning

confidence: 99%

Reactivity dynamics of a confined molecule in presence of an external magnetic field

Khatua

Sarkar

Chattaraj

2014

Int J of Quantum Chemistry

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Reactivity dynamics and stability of a confined hydrogen molecule in presence of an external magnetic field has been studied using quantum fluid density functional theory. Dynamic profiles of various reactivity parameters such as hardness, electrophilicity, magnetizability, phase volume, entropy, etc. have been studied within a confined environment. Responses in the reactivity parameters as well as the associated electronic structure principles validate the stability of the confined H2 molecule in ground and excited states in presence of an external magnetic field. Confinement to the system has been imposed by the Dirichlet type boundary condition. Confinement and excitation act in opposite directions. Ground state type dynamics is obtained on simultaneous electronic excitation and confinement. © 2014 Wiley Periodicals, Inc.

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Section: Introductionmentioning

confidence: 99%

Reactivity dynamics of a confined molecule in presence of an external magnetic field

Khatua

Sarkar

Chattaraj

2014

Int J of Quantum Chemistry

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“…Doing so directly for hydrogen is impractical because the required fields are two to three orders of magnitude beyond what is currently available in any laboratory 22,23 . Such tests become even more essential where atomic species beyond hydrogen are being considered, for example, helium [10][11][12] or molecular hydrogen [24][25][26][27] as for these cases the multiple particle calculations required are complex and involve approximations (for example, basis-state choices and sizes) that are not a priori guaranteed. In low field, the Zeeman spectrum may be found from perturbation theory, the orbital and magnetic quantum numbers are constants of the motion.…”

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confidence: 99%

“…36). Similarly, the ability to position phosphorous donors with atomic precision allows one to build coupled donor pairs to mimic molecular hydrogen [24][25][26][27] .…”

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confidence: 99%

Si:P as a laboratory analogue for hydrogen on high magnetic field white dwarf stars

Murdin

Pang

et al. 2013

Nat Commun

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Laboratory spectroscopy of atomic hydrogen in a magnetic flux density of 10 5 T (1 gigagauss), the maximum observed on high-field magnetic white dwarfs, is impossible because practically available fields are about a thousand times less. In this regime, the cyclotron and binding energies become equal. Here we demonstrate Lyman series spectra for phosphorus impurities in silicon up to the equivalent field, which is scaled to 32.8 T by the effective mass and dielectric constant. The spectra reproduce the high-field theory for free hydrogen, with quadratic Zeeman splitting and strong mixing of spherical harmonics. They show the way for experiments on He and H 2 analogues, and for investigation of He 2 , a bound molecule predicted under extreme field conditions.

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“…In the literature, there exist numerous studies of hydrogen [9][10][11][12][13][14][15][16][17][18] and many recent studies of helium [19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37] atoms in strong magnetic fields. There have also been studies conducted for molecules and chains of atoms for both hydrogen and helium atoms in strong to intense magnetic fields [38][39][40][41][42][43][44][45]. Moreover, our recent investigation [46] using single-configuration Hartree-Fock (HF) theory [47] was seen to yield accurate upper bounds for the binding energies of hydrogen and helium in strong magnetic fields.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional pseudospectral Hartree-Fock method for low-Zatoms in intense magnetic fields

Thirumalai

2014

Phys. Rev. A

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The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to ≈ 10 8 − 10 9 T are calculated in this study. A pseudospectral method is employed for the computational procedure. The methodology involves computing the eigenvalues and eigenvectors of the generalized two-dimensional Hartree-Fock partial differential equations for these two-and three-electron systems in a self-consistent manner. The method exploits the natural symmetries of the problem without assumptions of any basis functions for expressing the wave functions of the electrons or the commonly employed adiabatic approximation. It is seen that the results obtained here for a few of the most tightly bound states of each of the atoms, helium and lithium, are in good agreement with findings elsewhere. In this regard, we report new data for two new states of lithium that have not been studied thus far in the literature. It is also seen that the pseudospectral method employed here is considerably more economical, from a computational point of view, than previously employed methods such as a finite-element based approach. The key enabling advantage of the method described here is the short computational times which are on the order of seconds for obtaining accurate results for heliumlike systems.

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

Cited by 20 publications

References 41 publications

Reactivity dynamics of a confined molecule in presence of an external magnetic field

Reactivity dynamics of a confined molecule in presence of an external magnetic field

Si:P as a laboratory analogue for hydrogen on high magnetic field white dwarf stars

Two-dimensional pseudospectral Hartree-Fock method for low-Zatoms in intense magnetic fields

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