Field dependence of the energy of a molecule in a magnetic field

Details Field dependence of the energy of a molecule in a magnetic field Field dependence of the energy of a molecule in a magnetic field

Oct 1999

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1999phrva..60.2853h&link_type=abstract

Physical Review A (Atomic, Molecular, and Optical Physics), Volume 60, Issue 4, October 1999, pp.2853-2866

Physics

2

Theory Of Electronic Structure, Electronic Transitions, And Chemical Binding, Properties Of Molecules, Molecular And Chemical Processes And Interactions, Variational Techniques

Scientific paper

By combining the variational principle and the Hellmann-Feynman theorem, various forms of virial equations are obtained: for a many-electron system in arbitrary scalar and vector potential fields, for a neutral or charged molecule in an arbitrary vector potential field, for a molecule and an atom in a homogeneous magnetic field. These virial equations and their integrals represent exact results for the field-dependence of the ground-state and excited-state energies of the considered systems. Their validity is demonstrated not only for the exact eigenenergies, but also for a wide class of approximate energies, including the Hartree-Fock approximation and the intense-field limit of the statistical Thomas-Fermi model.

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