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Efficient electron propagator algorithms for shakeup final states: Anthracene and acridine
Author(s) -
Zakrzewski V. G.,
Dolgounitcheva O.,
Ortiz J. V.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)80:4/5<836::aid-qua32>3.0.co;2-o
Subject(s) - propagator , anthracene , ionization , chemistry , electron , ionization energy , acridine , atomic physics , computational chemistry , physics , quantum mechanics , photochemistry , ion , organic chemistry
A new algorithm was reported previously for renormalized electron propagator methods that are appropriate for shakeup final states. These methods include the algebraic diagrammatic construction in the third order, the two‐particle, one‐hole Tamm–Dancoff approximation and the nondiagonal, renormalized, second‐order approximation. To demonstrate the capabilities of this approach, results on anthracene and acridine are presented. Good agreement with photoelectron spectra are obtained. The orbital picture of ionization collapses for many final states at relatively low ionization energies. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 80: 836–841, 2000