Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 131, Issue 1, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-011-1082-x
Keywords
Dirac operator; Electron correlation; Magnetic shielding; Negative energy states; Polarizability; Relativistic
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The role of the negative energy states in relativistic quantum chemistry is shortly discussed. They must be included in a sum over states formula that arises for second-order properties. Relativistic calculations for the electric dipole polarizability and the diamagnetic susceptibility (with on-center and displaced gauge origins) for hydrogen-like ions are presented to illustrate the problem. Relativistic electron correlation calculations mostly use a configuration space Dirac-Coulomb operator together with the no-pair approximation, which excludes the negative energy states from the correlation treatment. Despite all efforts, no consistent theoretical description between this and a full QED treatment seems to exist.
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