Accuracy of One- and Two-Photon Intensities with the Extended Polarizable Density Embedding Model

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Abstract

The recently developed extended polarizable density embedding (PDE-X) model is evaluated for the spectroscopic properties of organic chromophores solvated in water, including both one- and two-photon absorption properties. The PDE-X embedding model systematically improves vertical excitation energies over the preceding polarizable density embedding model (PDE). PDE-X shows more modest improvements over existing embedding models for oscillator strengths and two-photon absorption cross-sections, which are more sensitive properties. We argue that the origin of these discrepancies is related to the description of polarization effects, suggesting directions for future development of the embedding model.

OriginalsprogEngelsk
TidsskriftJournal of Physical Chemistry B
Vol/bind127
Udgave nummer46
Sider (fra-til)9905–9914
ISSN1520-6106
DOI
StatusUdgivet - 2023

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