Calculation of Relativistic Effects in Atoms and Molecules from the Schrödinger Wave Function

Abstract

The traditional method for dealing with relativistic effects in atoms and molecules consists of a somewhat heuristic combination of quantum electrodynamics and a many-electron generalization of the one-electron Dirac theory. On the whole, results calculated from this theory agree with experimental data. Nevertheless, the theory is by no means entirely satisfactory; in its development, certain ambiguities and divergencies are resolved by somewhat arbitrary or questionable means. In this paper we attempt to illuminate — and sidestep — some of the more questionable aspects of the traditional method, by reformulating electromagnetic interactions between particles in a different way. In the following we shall be concerned mostly with electrons, although in many instances our considerations will apply equally well to other electromagnetic particles, in particular to nuclei.