Molecular Dyson orbital

Electron propagator theory generates a one-electron picture of electronic structure that includes electron correlation. One-electron energies may be obtained reliably for closed-shell molecules with the P3 method and more complex correlation effects can be treated with renormalized reference states and orbitals. To each electron binding energy, there corresponds a Dyson orbital that is a correlated generalization of a canonical molecular orbital. Electron propagator theory enables interpretation of precise ab initio calculations in terms of one-electron concepts. 

Several review articles on the theoretical aspects of electron momentum densities of atoms and molecules were written in the 1970s by Benesch and Smith [9], Epstein [10,11], Mendelsohn and Smith [12], Epstein and Tanner [13], Lindner [14], and Kaijser and Smith [15]. Since that time (e,2e) spectroscopy and the momentum densities of Dyson orbitals have been reviewed very often [16-28]. However, to my knowledge, a review article on molecular electron momentum densities has not been written recently apart from one [29] devoted solely to the zero-momentum critical point. The purpose of this chapter is to survey what is known about the electron momentum density of atoms and molecules, and to provide an extensive, but not exhaustive, bibliography that should be sufficient to give a head start to a nonspecialist who wishes to enter the field. 

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