Open AccessA complex absorbing potential electron propagator approach to resonance states of metastable anions
Author(s) -
Alexandra M. Belogolova,
Adrian L. Dempwolff,
A. Dreuw,
A. B. Trofimov
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1847/1/012050
Subject(s) - propagator , metastability , electron , resonance (particle physics) , atomic orbital , physics , perturbation theory (quantum mechanics) , harmonics , subspace topology , formalism (music) , atomic physics , chemistry , quantum mechanics , mathematics , mathematical analysis , art , musical , voltage , visual arts
An earlier developed electron propagator method for the treatment of electron attachment to molecules within the non-Dyson algebraic-diagrammatic construction framework (EA-ADC) is extended by inclusion of the complex absorbing potential (CAP). The resulting method allows for the investigation of resonance states of metastable anions. Approximation schemes up to third-order perturbation theory for the electron propagator (EA-ADC(3)) are implemented. The CAP operator is treated up to second-order using the intermediate state representation formalism (ISR(2)) and the subspace projection technique. The CAP/EA-ADC(3) method is tested in first applications to the resonances in CO and N 2 molecules associated with electron attachment to their low-lying π*-orbitals. The results of the calculations agree well with the available experimental and theoretical data and demonstrate the CAP-augmented EA-ADC modeling can become a useful tool for theoretical studies of metastable electron-attached states.