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Issue 14, 2018
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Spin–orbit effects in optical spectra of gold–silver trimers

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Abstract

Cationic gold–silver trimers are ideal model systems for the evaluation of relativistic electronic structure theories. The closed-shell triangles allow one to test density functional and wavefunction-based methods in their prediction of optical properties, as dependent on composition and symmetry. Here we present the gas-phase optical spectra of AgNAu3−N+ (N = 0–3) clusters recorded by longitudinal photodissociation spectroscopy in the photon energy range 1.9–4.4 eV. The experimental data are compared to excited electronic state calculations in the framework of all-electron range-separated time-dependent density functional and equation-of-motion coupled cluster theory using two-component as well as the spin-free scalar relativistic theories. In particular, it is shown that for mixed trimers scalar-relativistic corrections are insufficient and a two-component approach becomes obligatory for a correct description of optical response properties including both spin–orbit coupling and charge-transfer effects.

Graphical abstract: Spin–orbit effects in optical spectra of gold–silver trimers

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Supplementary files

Article information


Submitted
30 Jan 2018
Accepted
06 Mar 2018
First published
07 Mar 2018

This article is Open Access

Phys. Chem. Chem. Phys., 2018,20, 9108-9114
Article type
Paper

Spin–orbit effects in optical spectra of gold–silver trimers

A. Shayeghi, L. F. Pašteka, D. A. Götz, P. Schwerdtfeger and R. Schäfer, Phys. Chem. Chem. Phys., 2018, 20, 9108
DOI: 10.1039/C8CP00672E

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