First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr3+ Ions in Emeralds
M Atanasov, EL Andreici Eftimie, NM Avram… - Inorganic …, 2021 - ACS Publications
Herein, we study the electronic structure, energies, and vibronic structure of optical dd
transitions of Cr3+ ions doped in beryl (Be3Si6Al2O18: Cr3+, emerald). A computational …
transitions of Cr3+ ions doped in beryl (Be3Si6Al2O18: Cr3+, emerald). A computational …
Calculation of exchange couplings in the electronically excited state of molecular three-spin systems
M Franz, F Neese, S Richert - Chemical Science, 2022 - pubs.rsc.org
Photogenerated molecular three-spin systems, composed of a chromophore and a
covalently bound stable radical, are promising candidates for applications in the field of …
covalently bound stable radical, are promising candidates for applications in the field of …
Zero-Field Splitting in Hexacoordinate Co (II) Complexes
A collection of 24 hexacoordinate Co (II) complexes was investigated by ab initio CASSCF+
NEVPT2+ SOC calculations. In addition to the energies of spin–orbit multiplets (Kramers …
NEVPT2+ SOC calculations. In addition to the energies of spin–orbit multiplets (Kramers …