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Updated: Jul 5, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
A theoretical study of the excited states of AmO2n+, n=1,2,3
François-Paul Notter1, Sébastien Dubillard, Hélène Bolvin
1Laboratoire de Chimie Quantique, Institut de Chimie de Strasbourg, UMR 7177, 4 rue Blaise Pascal 67000 Strasbourg, France.
Abstract:
The ground and excited states of the AmO(2) (+), AmO(2) (2+), and AmO(2) (3+) ions have been studied using the four-component configuration interaction singles doubles, spin-orbit complete active space self-consistent field, and spin-orbit complete active space-order perturbation theory methods. The roles of scalar relativistic effects and spin-orbit coupling are analyzed; results with different methods are carefully compared by a precise analysis of the wave functions. A molecular spinor diagram is used in relation to the four-component calculations while a ligand field model is used for the two-step method. States with the same number of electrons in the four nonbonding orbitals are in very good agreement with the two methods while ligand field and charge transfer states do not have the same excitation energies.
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