Accurate Modeling of the Polarizability of Dyes for Electromagnetic Calculations.

ABSTRACT: The wavelength-dependent complex linear polarizability of a dye is a crucial input for the modeling of the optical properties of dye-containing systems. We here propose and discuss methods to obtain an accurate polarizability model by combining absorption spectrum measurements, Kramers-Kronig (KK) tranformations, and density functional theory (DFT) calculations. We focus, in particular, on the real part of the polarizability and its link with static polarizability. In addition, we introduce simple KK-consistent analytic functions based on the theory of critical points as a much more accurate approach to model dye polarizabilities compared with existing models based on Lorentz oscillators. Accurate polarizability models based on critical points and DFT calculations of the static polarizabil

SUBMITTER: Djorovic A 

PROVIDER: S-EPMC6640948 | biostudies-literature | 2017 May

REPOSITORIES: biostudies-literature