Electron propagator calculations on C60 and C70 photoelectron spectra

Abstract

Vertical ionization energies of C(60) and C(70) fullerenes are calculated with semidirect implementations of electron propagator methods and a triple-zeta plus polarization basis set. These predictions are in close agreement with photoelectron spectra for final states in which the Koopmans description is qualitatively valid. Many correlation states, where the latter description fails, are predicted by methods with nondiagonal self-energies.

Dimerization of Defect Fullerenes and the Orientational Phase Transition in Oxidized C<SUB>60</SUB> Fullerite

“…The latter value is to be compared to the experimental values of 7.57 ± 0.01, 37 7.54 ± 0.01, 38 7.64 ± 0 02, 39 7 61 ± 0.11, 40 and the theoretical vertical IE of 7.68 eV obtained using the third-order algebraic diagrammatic construction. 41 Our adiabatic IE of C 58 (C 3v is 7.19 eV and is in good agreement with the experimental value 40 of 7.07 ± 0 10 eV.…”

Delocalization of Dyson orbitals in F−(H2O) and Cl−(H2O)

“…These methods have proven accurate in many calculations on the electron detachment energies of anions and molecules 15, 16. Their computational efficiency has enabled calculations to be performed on molecules as large as fullerenes 18, porphyrins 19, and nucleotides 20.…”

Accuracy of the Faddeev random phase approximation for light atoms

“…An early scheme based on this approach is the outer-valence GF (OVGF) [7,8], which expands ionization energies up to third order in perturbation theory. The OVGF is very practical and computationally simple, and it has found several applications to studies of ionization spectra [8][9][10][11][12]. However, it becomes inaccurate whenever inner-and outer-valence ionization energies (IEs) are subject to shake-up contaminations [13][14][15].…”