Electron propagator calculations of the photoelectron spectrum for open shell molecules with applications to the oxygen molecule

An approximate self−energy for the electron propagator is derived using the Grand Canonical averaging procedure for open shell molecules. The connection between the overlap amplitudes and the photoionization cross section is discussed. A direct pole and residue search is employed to solve the Dyson equation with a second order self−energy for the oxygen molecule, yielding a theoretical photoelectron spectrum in good agreement with experimental x−ray induced spectra.

[1]  T. Debies,et al.  Calculated photoionization cross sections and relative experimental photoionization intensities for a selection of small molecules , 1974 .

[2]  F. O. Ellison.  Theoretical equations for photoionization cross sections of polyatomic molecules in plane‐wave and orthogonalized plane‐wave approximations , 1974 .

[3]  Y. Öhrn,et al.  Atomic and molecular electronic spectra and properties from the electron propagator , 1974 .

[4]  W. Thiel,et al.  Photoionization cross sections in the valence electron approximation. III. Nonlinear molecules (theory) , 1974 .

[5]  B. T. Pickup,et al.  Direct calculation of ionization energies , 1973 .

[6]  G. Schulz,et al.  Resonances in Electron Impact on Diatomic Molecules , 1973 .

[7]  P. Jørgensen,et al.  Comparison of Two Statistical Approaches to Calculate Atomic and Molecular Orbitals , 1973 .

[8]  J. Simons,et al.  Theory of electron affinities of small molecules , 1973 .

[9]  L. Cederbaum,et al.  On the breakdown of the Koopmans' theorem for nitrogen , 1973 .

[10]  J. Doll,et al.  Many‐Body Green's Functions for Finite, Nonuniform Systems: Applications to Closed Shell Atoms , 1972 .

[11]  O. Goscinski,et al.  Moment-conserving decoupling of green functions via pade approximants , 1970 .

[12]  L. Hedin,et al.  Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids , 1969 .

[13]  K. Siegbahn.  ESCA applied to free molecules , 1969 .

[14]  J. Linderberg,et al.  Improved decoupling procedure for green functions , 1967 .

[15]  R. Nesbet.  Electronic Structure of N2, CO, and BF , 1964 .

[16]  Per-Olov Löwdin,et al.  STUDIES IN PERTURBATION THEORY. X. LOWER BOUNDS TO ENERGY EIGENVALUES IN PERTURBATION-THEORY GROUND STATE , 1964 .

[17]  A. Messiah.  Quantum Mechanics , 1961 .