Characterization of Low Grade Natural Emerald Gemstone

Herein, we study the electronic structure, energies, and vibronic structure of optical d-d transitions of Cr 3+ ions doped in beryl (Be 3 Si 6 Al 2 O 18 :Cr 3+ , emerald). A computational protocol is developed that combines periodic density functional theory (for modeling of the bulk crystalline lattice of emerald) and the multireference configuration interaction complete active space self-consistent field method supplemented with n-electron valence second-order perturbation theory (for the calculation of the energy levels, wave functions, and spin-Hamiltonian and ligand-field parameters of the trigonal Cr 3+ centers in the [CrO 6 ] 9− clusters embedded in an extended point charge field). Ligand-field parameters were extracted from mapping the effective ligand-field Hamiltonian onto the full many-particle Hamiltonian from one side and from a direct fit to energies of computed d-d transitions on the other side. These have been analyzed using ab initio ligand-field theory. The quality of the theoretical predictions is critically assessed through a detailed comparison with the available experimental data.

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First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr³⁺ Ions in Emeralds

Atanasov

Eftimie

Avram

et al. 2021

Inorg. Chem.

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Characterization and discrimination of some gem silicate minerals adopting LIBS, FTIR, and Raman spectroscopic techniques

et al. 2023

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In this paper, characterization and discrimination of some silicate gems (gemstones and low-gem quality varieties) from ancient Egyptian mines have been performed for the first time adopting molecular and elemental spectroscopic techniques. The selected gem groups are peridot, beryl/emerald, amazonite, and amethyst. In this sense, characterization of the genuine Egyptian gems and the importance of mineralogical and chemical signatures in a historical context as well as the scope of geoheritage can be achieved for the first time. Laser induced breakdown spectroscopy (LIBS) analysis has been found to be an effective method for the discrimination among different gems groups where a characterizing element for each group in a specific spectral window has been found. Raman and Fourier transform infrared (FTIR) spectroscopy spectra have proven to be fingerprints with the ability to distinguish future alteration of the gemstone depending on the molecular vibrational spectroscopy. FTIR provides the functional group that can absorb the infrared radiation and be responsible for the coloring of the gemstones.

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Characterization of Low Grade Natural Emerald Gemstone

Cited by 2 publications

References 9 publications

First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr³⁺ Ions in Emeralds

First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr³⁺ Ions in Emeralds

Characterization and discrimination of some gem silicate minerals adopting LIBS, FTIR, and Raman spectroscopic techniques

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Characterization of Low Grade Natural Emerald Gemstone

Cited by 2 publications

References 9 publications

First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr3+ Ions in Emeralds

First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr3+ Ions in Emeralds

Characterization and discrimination of some gem silicate minerals adopting LIBS, FTIR, and Raman spectroscopic techniques

Contact Info

Product

Resources

About

First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr³⁺ Ions in Emeralds

First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr³⁺ Ions in Emeralds