physica status solidi (b) · 1978 · 84 citations · 23 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsCrystal ChemistryElectronic Band StructureElectronic Excited StatesLuminescent MaterialsMolecular Orbital TheoryDecay TimeDecay Time AnalysisEmission Spectra AnalysisExcited Electronic StatesExcited StatesLuminescent Coordination CompoundsMolecular Orbital Analysis
Abstract Using the cluster approximation, a detailed semi‐empirical molecular orbital calculation is reported for computing the energy levels of Cu + luminescent centres in NaCl and LiCl. Excited states energies are obtained on the basis of 3d 9 4s configuration of Cu + , including spin–orbit interaction. Excitation and emission bands of LiCl:Cu + are reported and their assignments are discussed. The emission process is studied by measuring lifetimes of the emitting level at various temperatures. The energy level scheme provides a satisfactory explanation of the emission process, with the presence of active metastable levels, in agreement with the decay time data.
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Ab Initio Computations in Atoms and Molecules
E. Clementi · IBM Journal of Research and Development · 1965 · 1.5K citations
Natural Sciences, Chemistry, Physics +17
T J.W. · Journal of Molecular Structure · 1976 · 408 citations
Natural Sciences, Chemistry, Physics +12