<i>The Theory of Atomic Structure and Spectra</i>

Cowan, R. D.; Kim, Yong‐Ki

doi:10.1063/1.2915135

Cited by 1,302 publications

(2,123 citation statements)

References 0 publications

Supporting

Mentioning

2,047

Contrasting

Unclassified

Order By: Relevance

“…Table 1) are of interest and are defined in terms of the F k (eqn (3)) and G k (eqn (4)) analogues using the conversion factor eventually given by Cowan. 41 The values from Table 1 are in the magnitude of the experimental fitted parameters. 57 The small discrepancy is conceived originated from the DFT setting in the computational details.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Ligand field density functional theory for the prediction of future domestic lighting

Ramanantoanina

Urland

García‐Fuente

et al. 2014

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f -d transitions in lanthanide doped phosphors. We consider here the optical properties of the Pr 3+ ion embedded into various solid state fluoride host lattices, for the prospection and understanding of the so-called quantum cutting process, being important in the further quest of warm-white light source in light emitting diodes (LED). We use the conceptual formulation of the revisited ligand field (LF) theory, fully compatibilized with the quantum chemistry tools: LFDFT. We present methodological advances for the calculations of the Slater-Condon parameters, the ligand field interaction and the spin-orbit coupling constants, important in the non-empirical parameterization of the effective Hamiltonian adjusted from the ligand field theory. The model shows simple procedure using less sophisticated computational tools, which is intended to contribute to the design of modern phosphors and to help to complement the understanding of the 4f n -4f nÀ1 5d 1 transitions in any lanthanide system.

show abstract

Section: Resultsmentioning

confidence: 99%

“…41 The two-electron parameters known as Slater-Condon parameters F k and G k , according to the nature of the interaction to be Coulomb and exchange, respectively, are obtained from eqn (2) using the following relationships:…”

Section: Ligand Field Parametersmentioning

confidence: 99%

Ligand field density functional theory for the prediction of future domestic lighting

Ramanantoanina

Urland

García‐Fuente

et al. 2014

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

“…We use Charge Transfer Multiplet (CTM) calculations based on a combination of the Cowan code 25 for atomic multiplets, the crystal field program of Butler 26 and a charge transfer model Hamiltonian 15 in order to calculate the electronic structure at the Ni site and the resulting XANES spectra. The calculations include the electronic Coulomb interactions and the spin orbit coupling on every open shell.…”

Section: Experimental and Computational Techniquesmentioning

confidence: 99%

Direct Contact versus Solvent-Shared Ion Pairs in NiCl₂ Electrolytes Monitored by Multiplet Effects at Ni(II) L Edge X-ray Absorption

et al. 2007

View full text Add to dashboard Cite

We investigate the local electronic structure in aqueous NiCl2 electrolytes by Ni L edge x-ray absorption spectroscopy. The experimental findings are interpreted in conjunction with multiplet calculations of the electronic structure and the resulting spectral shape. In contrast to the situation in the solid, the electronic structure in the electrolyte reflects the absence of direct contact Ni-Cl ion pairs. We observe a systematic change of the intensity ratio of singlet and triplet-related spectral features as a function of electrolyte concentration. These changes can be described theoretically by a changed weight of transition matrix contributions with different symmetry. We interpret these findings as being due to progressive distortions of the local symmetry induced by solvent-shared ion pairs.

show abstract

“…Figure 3 contains the branching ratios for the EELS and XAS spectra in Figure 2, the -U XAS from Kalkowski et al [29], and the spectral calculations using a many-electron atomic model [30] in intermediate coupling.…”

Section: Resultsmentioning

confidence: 99%

“…Utilizing Equation (8) and (9) gives the values for n 5/2 and n 7/2 shown in Table I Another (but completely equivalent) way to look at the spin-orbit interaction is to examine the occupation of the 5f 5/2 and 5f 7/2 levels, shown in Table I were obtained from relativistic Hartree-Fock calculations using Cowan's code [30]. From Table I we see the remarkable fact that for U and Pu the occupation of the j=7/2 level is about the same but that the two extra electrons of Pu go entirely in the j=5/2 level.…”

Section: Of 15mentioning

confidence: 99%

Probing the population of the spin–orbit split levels in the actinide 5f states

et al. 2006

View full text Add to dashboard Cite

Spin-orbit interaction in the 5f states is believed to strongly influence exotic behaviors observed in actinides metals and compounds. Understanding these interactions and how they relate to the actinide series is of considerable importance. To address this issue, the branching ratio of the white-line peaks of the N 4,5 edges for the light actinide metals, -Th, -U, and -Pu were recorded using electron energy-loss spectroscopy (EELS) in a transmission electron microscope (TEM) and synchrotron-radiation-based x-ray absorption spectroscopy (XAS). Using the spin-orbit sum rule and the branching ratios from both experimental spectra and many-electron atomic spectral calculations, accurate values of the spin-orbit interaction, and thus the relative occupation of the j = 5/2 and 7/2 levels, are determined for the actinide 5f states. Results show that the spin-orbit sum rule works very well with both EELS and XAS spectra, needing little or no correction. This is important, since the high spatial resolution of a TEM can be used to overcome the problems of single crystal growth often encountered with actinide metals, allowing acquisition of EELS spectra, and subsequent spin-orbit analysis, from nm-sized regions.The relative occupation numbers obtained by our method have been compared with recent theoretical results and show a good agreement in their trend.

show abstract

The Theory of Atomic Structure and Spectra

Cited by 1,302 publications

References 0 publications

Ligand field density functional theory for the prediction of future domestic lighting

Ligand field density functional theory for the prediction of future domestic lighting

Direct Contact versus Solvent-Shared Ion Pairs in NiCl₂ Electrolytes Monitored by Multiplet Effects at Ni(II) L Edge X-ray Absorption

Probing the population of the spin–orbit split levels in the actinide 5f states

Contact Info

Product

Resources

About

The Theory of Atomic Structure and Spectra

Cited by 1,302 publications

References 0 publications

Ligand field density functional theory for the prediction of future domestic lighting

Ligand field density functional theory for the prediction of future domestic lighting

Direct Contact versus Solvent-Shared Ion Pairs in NiCl2 Electrolytes Monitored by Multiplet Effects at Ni(II) L Edge X-ray Absorption

Probing the population of the spin–orbit split levels in the actinide 5f states

Contact Info

Product

Resources

About

Direct Contact versus Solvent-Shared Ion Pairs in NiCl₂ Electrolytes Monitored by Multiplet Effects at Ni(II) L Edge X-ray Absorption