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Ab initio calculations for absorption and emission energies of alkali halide crystals doped with thallium
Author(s) -
RivasSilva J. F.,
RodríguezMerino L.,
Berrondo M.,
FloresRiveros A.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)77:4<785::aid-qua10>3.0.co;2-h
Subject(s) - chemistry , excited state , ab initio , halide , thallium , valence (chemistry) , atomic physics , alkali metal , density functional theory , excitation , doping , ground state , ab initio quantum chemistry methods , molecular physics , computational chemistry , inorganic chemistry , condensed matter physics , molecule , physics , organic chemistry , quantum mechanics
We calculate transition energies associated with optical properties of thallium doping in alkali halide crystals via an atomic cluster of minimal size where an sp ‐valence‐shell impurity enters as a substitutional defect in the model crystal. Hartree–Fock (HF), density functional theory (DFT), and configuration interaction (CI) [CIS (CI with single excitation) and QCISD (single plus double and quadruple excitation)] calculations are performed to theoretically obtain the absorption and emission energies as vertical transitions evaluated at the ground and first excited‐state optimized geometries, respectively, where the optimization is carried out separately with the HF and DFT methods. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 785–790, 2000