The hydrogen molecule in an arbitrarily oriented magnetic field

Basile, Salvatore; Trombetta, F.; Ferrante, G.

doi:10.1007/bf02667941

Cited by 35 publications

(21 citation statements)

References 16 publications

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“…Intriguingly, Hartree-Fock calculations by Žaucer and Ažman in 1978 (6) and by Kubo in 2007 (7) suggest that the otherwise dissociative lowest triplet state 3 S þ u ð1s g 1s* u Þ of H 2 becomes bound in the perpendicular orientation of the molecule relative to the field. The binding has also been noted in simple model calculations and rationalized in terms of van der Waals binding (dispersion) (8) and a shift of electronic charge density toward the molecular center (9). Bearing in mind that the uncorrelated Hartree-Fock model often strongly overestimates the binding energy in the absence of magnetic fields, these findings must be confirmed by more advanced quantum chemical simulations.…”

Section: Supplementary Materialsmentioning

confidence: 88%

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A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields

Lange

Tellgren

Hoffmann

et al. 2012

Science

140

171

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Elementary chemistry distinguishes two kinds of strong bonds between atoms in molecules: the covalent bond, where bonding arises from valence electron pairs shared between neighboring atoms, and the ionic bond, where transfer of electrons from one atom to another leads to Coulombic attraction between the resulting ions. We present a third, distinct bonding mechanism: perpendicular paramagnetic bonding, generated by the stabilization of antibonding orbitals in their perpendicular orientation relative to an external magnetic field. In strong fields such as those present in the atmospheres of white dwarfs (on the order of 10(5) teslas) and other stellar objects, our calculations suggest that this mechanism underlies the strong bonding of H(2) in the (3)Σ(u)(+)(1σ(g)1σ(u)*) triplet state and of He(2) in the (1)Σ(g)(+)(1σ(g)(2)1σ(u)(*2)) singlet state, as well as their preferred perpendicular orientation in the external field.

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Section: Supplementary Materialsmentioning

confidence: 88%

“…The chemical composition of fluid inclusions in halite constrains the concentration of major ions in seawater, including sulfate (9,10).…”

Section: Reportsmentioning

confidence: 99%

A Paramagnetic Bonding Mechanism for Diatomics in Strong Magnetic Fields

Lange

Tellgren

Hoffmann

et al. 2012

Science

140

171

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“…Most of the work involving molecular hydrogen dealt with superstrong ( B ∼ 10 7 –10 8 T ) magnetic fields . The intermediate fields ( B ∼ 10 5 T ) were less explored but focused mostly on the triplet state

{}^{3}Σ_{normalu}

and only two studies of qualitative character existed which investigated the potential energy curve of the lowest

{}^{1}Σ_{normalg}

state . It was proposed that this triplet state was the molecular ground state in superstrong magnetic field.…”

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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“…3 Recently, magnetoelectric effects were reported to yield even realistic switching mechanisms in multiferroics. 4 On the other hand, the energy levels of a hydrogen molecule in the presence of an external magnetic induction field were first examined by Ramsey 5 and for superstrong magnetic fields, they were subsequently investigated by Lai et al 6 The ground state as a function of an external magnetic induction field was determined by Detmar et al 7 and for superstrong magnetic fields by Ortiz et al 8 The proof of stability of the hydrogen molecule was established by Richard et al 9 and the stability of molecular hydrogen in strong magnetic fields was investigated subsequently by Beau et al 10 The effect of the change of orientation of the external magnetic induction field on the hydrogen molecule was studied by Basile et al 11 using linear combination of atomic orbital (LCAO) methods.…”

Section: Introductionmentioning

confidence: 99%