Magnetoelectric effect in a hydrogen molecule

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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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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Magnetoelectric effect in a hydrogen molecule

Abstract: The symmetry breaking due to a magnetic field applied on a hydrogen molecule H 2 generates an electric polarization. This magnetoelectric effect occurs for electrons in a triplet state provided the magnetic induction field is not aligned with the symmetry axis of the molecule.

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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

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