Analysis of f-element multiphonon vibronic spectra

Liu, G.K.; Chen, Xueyuan; Edelstein, Norman M.; Reid, Michael F.; Huang, Jin

doi:10.1016/j.jallcom.2003.11.109

Cited by 16 publications

(17 citation statements)

References 16 publications

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“…Detailed analyis of the vibrational spectrum for transitions that do change bond length, such as in Refs. [38,39] will give information about changes in excited state geometry.…”

Section: Probing Electronic and Geometrical Structure With Excited-stmentioning

confidence: 99%

Spectroscopy of High‐Energy States of Lanthanide Ions

Reid

Frank

et al. 2010

Eur J Inorg Chem

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We discuss recent progress and future prospects for the analysis of the 4f N −1 5d excited states of lanthanide ions in host materials. We demonstrate how ab-initio calculations for Ce 3+ in LiYF 4 may be used to estimate crystal-field and spin-orbit parameters for the 4f 1 and 5d 1 configurations. We show how excited-state absorption may be used to probe the electronic and geometric structure of the 4f N −1 5d excited states in more detail and we illustrate the possibilities with calculations for Yb 2+ ions in SrCl 2 .

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“…Detailed analyis of the vibrational spectrum for transitions that do change bond length, such as in Refs. [38,39] will give information about changes in excited state geometry.…”

Section: Probing Electronic and Geometrical Structure With Excited-stmentioning

confidence: 99%

Spectroscopy of High‐Energy States of Lanthanide Ions

Reid

Frank

et al. 2010

Eur J Inorg Chem

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“…The occurrence of this broad background may be attributed to the contributions from coupling to the lattice acoustic modes. 24,25 In the modeling of the spectrum the broad background may simulated by independent term in the line shape function, in which an average lattice frequency 0 and a relatively large bandwidth 0 is introduced.…”

Section: B Hamiltonian Parameters and 4f 5 5d 1 Energy Levelsmentioning

confidence: 99%

4f6→4f55d1absorption spectrum analysis ofSm

2007

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The 4f 6 → 4f 5 5d 1 absorption spectrum of the Sm 2+ ions incorporated in a SrCl 2 single crystal was recorded at 4.2 K in the 15 000-45 000 cm −1 spectral range. The overall spectrum is very satisfactorily simulated by theoretical calculations performed in the frame of the semi-empirical Hamiltonian model. The calculations enabled the assignment of all bands observed in the spectrum as well as a prediction of some experimentally unobserved transitions in the 45 000-55 000 cm −1 region. The rich vibronic structure observed for absorption bands in the 15 000-25 000 cm −1 spectral region is dominated by the vibronic progressions in the totally symmetric Sr-Cl stretching mode of ϳ213 cm −1 upon the thirteen zero phonon lines and local vibration modes at ϳ81 cm −1 and ϳ116 cm −1 . This multiphonon vibronic spectrum is very well reproduced by the model calculation.

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“…Values of a total number of 24 Â 14 coupling constants were calculated using the above given parameters of the crystal field model. The computed matrices of the electronic operators V a (L) in the basis of the eigenfunctions of the Hamiltonian (18) were used to calculate Huang-Rhys parameters (12) and Jahn-Teller energies (9) for all crystal field states of the considered 4f NÀ1 5d configurations. Because we can neglect the electron-phonon interaction in the 4f N configuration, all band shapes of transitions between the fixed state in the excited 4f NÀ1 5d configuration and any state in the 4f N configuration are the same, only relative integral intensities of these bands vary in accordance with the corresponding matrix elements of the electronic dipole moment (d x ¼ Sex and d z ¼ Sez for the s-and p-polarized radiation, respectively).…”

Section: Article In Pressmentioning

confidence: 99%

“…Gaussianshaped bands are usually superimposed on the zerophonon lines. An attempt was done to simulate the real shape of the 4f-5d spectrum by Liu et al [9]. The spectral function for the emission spectrum 5d-4f( 2 F 5/2 ) of Ce 3+ in Cs 2 NaYCl 6 was fitted to the measured spectrum.…”

Section: Introductionmentioning

confidence: 99%