@article{86d3309fd08d4abfb1e6c8067c2f35b9,
title = "Spin-orbit effects in optical spectra of gold-silver trimers",
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.",
author = "A. Shayeghi and Pa{\v s}teka, {L. F.} and G{\"o}tz, {D. A.} and P. Schwerdtfeger and R. Sch{\"a}fer",
note = "Funding Information: We acknowledge financial support by the DFG (SCHA 885/10-2). The calculations reported here were performed on Simurg, the High-Performance Supercomputer of Massey University, and NeSI high-performance computing facilities (NZ eScience Infrastructure) within the project NESI00285 funded jointly by NeSI's collaborator institutions and the Ministry of Business, Innovation & Employment's Research Infrastructure programme . PS is indebted to the Royal Society of New Zealand for financial support in terms of a Marsden Fund (MAU1409). AS is thankful to Leonid Skripnikov for useful discussions. Funding Information: We acknowledge financial support by the DFG (SCHA 885/10-2). The calculations reported here were performed on Simurg, the High-Performance Supercomputer of Massey University, and NeSI high-performance computing facilities (NZ eScience Infrastructure) within the project NESI00285 funded jointly by NeSI{\textquoteright}s collaborator institutions and the Ministry of Business, Innovation & Employment{\textquoteright}s Research Infrastructure programme (www.nesi.org.nz). PS is indebted to the Royal Society of New Zealand for financial support in terms of a Marsden Fund (MAU1409). AS is thankful to Leonid Skripnikov for useful discussions. Publisher Copyright: {\textcopyright} 2018 the Owner Societies.",
year = "2018",
doi = "10.1039/c8cp00672e",
language = "English",
volume = "20",
pages = "9108--9114",
journal = "PPCP : Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "ROYAL SOC CHEMISTRY",
number = "14",
}