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

Atanasov, M., Andreici Eftimie, E.-L., Avram, N. M., Brik, M. G., & Neese, F. (2022). First-Principles Study of Optical Absorption Energies, Ligand Field and Spin-Hamiltonian Parameters of Cr3+ Ions in Emeralds. Inorganic Chemistry, 61(1), 178-192. doi:10.1021/acs.inorgchem.1c02650.

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ic1c02650_si_001.pdf (Supplementary material), 2MB
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Atanasov, Mihail1, 2, Author              
Andreici Eftimie, Emiliana-Laura3, Author
Avram, Nicolae M.3, 4, Author
Brik, Mikhail G.4, 5, 6, 7, Author
Neese, Frank8, Author              
Affiliations:
1Research Group Atanasov, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541704              
2Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia 1113, Bulgaria, ou_persistent22              
3Department of Physics, West University of Timisoara, Bd.V. Parvan No. 4, Timisoara 300223, Romania, ou_persistent22              
4Academy of Romanian Scientists, Ilfov 3, Bucharest 050044, Romania, ou_persistent22              
5Institute of Physics, University of Tartu, W. Ostwald Str. 1, Tartu 50411, Estonia, ou_persistent22              
6CQUPT-BUL Innovation Institute & College of Sciences, Chongqing University of Posts and Telecommunications, Chongqing 400065, People’s Republic of China, ou_persistent22              
7Faculty of Science and Technology, Jan Długosz University, Armii Krajowej 13/15, Częstochowa PL-42200, Poland, ou_persistent22              
8Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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 Abstract: Herein, we study the electronic structure, energies, and vibronic structure of optical d-d transitions of Cr3+ ions doped in beryl (Be3Si6Al2O18:Cr3+, 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 Cr3+ centers in the [CrO6]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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Language(s): eng - English
 Dates: 2021-08-262021-12-202022-01-10
 Publication Status: Published in print
 Pages: 15
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.inorgchem.1c02650
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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 61 (1) Sequence Number: - Start / End Page: 178 - 192 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669