The matrices of spin-orbit interaction in the and electron configurations have been calculated in the LS representation. The matrices have been checked by showing that their eigenvalues, calculated by use of an IBM 7090, agree with the correct eigenvalues known from the theory of -coupling. For the sake of completeness, the energies of electrostatic interaction for these configurations are also given.
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http://dx.doi.org/10.6028/jres.069A.042 | DOI Listing |
Chemistry
October 2024
Department of Chemistry, Biology and Biotechnology and CEMIN, University of Perugia, via Elce di Sotto n.8, Perugia, 06123, Italy.
RSC Adv
May 2024
Research Centre for Biocomposite Materials for Medical, Agricultural and Food Industry, Suranaree University of Technology Nakhon Ratchasima 30000 Thailand
Despite extensive research in the literature, the synthesis of silver nanoparticles (AgNPs) capping mechanisms remains incompletely understood. This study employs a mechanistic approach to unravel the underlying molecular interactions driving the capping process of biogenic vaterite CaCO-Ag and explores their interactions with different polymer matrices. X-ray photoelectron spectroscopy (XPS) was used to reveal the capping mechanisms, surface composition alterations, and vaterite polymorph transitions.
View Article and Find Full Text PDFChem Sci
April 2024
Dept. Chemistry, Life Science and Environmental Sustainability, University of Parma Parco Area delle Scienze 17/A 43124 Parma Italy
Thermally activated delayed fluorescence (TADF) is a hot research topic in view of its impressive applications in a wide variety of fields from organic LEDs to photodynamic therapy and metal-free photocatalysis. TADF is a rare and fragile phenomenon that requires a delicate equilibrium between tiny singlet-triplet gaps, sizable spin-orbit couplings, conformational flexibility and a balanced contribution of charge transfer and local excited states. To make the picture more complex, this precarious equilibrium is non-trivially affected by the interaction of the TADF dye with its local environment.
View Article and Find Full Text PDFChemistry
June 2024
Institut für Chemie und Biochemie-Anorganische Chemie, Freie Universität Berlin, Fabeckstrasse 34/36, 14195, Berlin, Germany.
The molecular IrF , IrF anions and M[IrF] (M=Na, K, Rb, Cs) ion pairs were prepared by co-deposition of laser-ablated alkali metal fluorides MF with IrF and isolated in solid neon or argon matrices under cryogenic conditions. The free anions were obtained as well by co-deposition of IrF with laser-ablated metals (Ir or Pt) as electron sources. The products were characterized in a combined analysis of matrix IR spectroscopy and electronic structure calculations using two-component quasi-relativistic DFT methods accounting for spin-orbit coupling (SOC) effects as well as multi-reference configuration-interaction (MRCI) approaches with SOC.
View Article and Find Full Text PDFGiven the tremendous increase of data in digital era, vector vortex light with strongly coupled spin and orbital angular momenta of photons have attracted great attention for high-capacity optical applications. To fully utilize such rich degrees of freedom of light, it is highly anticipated to separate the coupled angular momentum with a simple but powerful method, and the optical Hall effect becomes a promising scheme. Recently, the spin-orbit optical Hall effect has been proposed in terms of general vector vortex light using two anisotropic crystals.
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