DFT vs. TDDFT vs. TDA to simulate phosphorescence spectra of Pt- and Ir-based complexes.

This paper presents a thorough quantum investigation of the optical properties of twelve transition metal complexes using state of the art (TD)DFT computations. The studied molecules are two Pt-based and ten Ir-based complexes. Geometrical parameters, absorption and emission spectra are directly compared to available experimental data.

Optical properties of size selected neutral Ag clusters: electronic shell structures and the surface plasmon resonance.

We present optical absorption spectra from the ultraviolet to the visible for size selected neutral Agn clusters (n = 5-120) embedded in solid Ne. We compare the spectra to time-dependent density functional calculations (TDDFT) that address the influence of the Ne matrix. With increasing size, several highly correlated electron excitations gradually develop into a single surface plasmon.