TY - JOUR
T1 - An ab initio study on the f-f hypersensitive transition intensities of lanthanide tribromide molecules
AU - Hatanaka, Miho
AU - Yabushita, Satoshi
N1 - Funding Information:
M.H. acknowledges Hayashi Memorial Foundation for Female Natural Scientists. This work was supported in part by Grants-in-Aid for Scientific Research , and by the Grand Challenges Application Software in Nanoscience Project, as a part of the Next-Generation Supercomputer (NGS) project, both are funded by MEXT in Japan. S.Y. also thanks the support by the Science Research Promotion Fund from The Promotion and Mutual Aid Corporation for Private Schools of Japan. The computations were partly carried out using the facilities at the Research Center for Computational Science, Okazaki National Institutes.
PY - 2011/3/10
Y1 - 2011/3/10
N2 - The oscillator strengths of the f-f hypersensitive transitions of lanthanide tribromides (LnBr3; Ln = Pr through Tm except for Gd) were calculated by the multi-reference spin-orbit configuration interaction method. To examine previously proposed mechanisms, the Judd-Ofelt intensity parameters τ2 based on the dynamic-coupling model were evaluated and compared with those by the CI calculations. The calculated intensity parameters had a similar magnitude, implying that the dynamic-coupling model has a dominant contribution to the intensities. The difference between the two parameters is discussed in terms of the effects of polarization shielding and ligand-to-metal charge transfer.
AB - The oscillator strengths of the f-f hypersensitive transitions of lanthanide tribromides (LnBr3; Ln = Pr through Tm except for Gd) were calculated by the multi-reference spin-orbit configuration interaction method. To examine previously proposed mechanisms, the Judd-Ofelt intensity parameters τ2 based on the dynamic-coupling model were evaluated and compared with those by the CI calculations. The calculated intensity parameters had a similar magnitude, implying that the dynamic-coupling model has a dominant contribution to the intensities. The difference between the two parameters is discussed in terms of the effects of polarization shielding and ligand-to-metal charge transfer.
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U2 - 10.1016/j.cplett.2011.01.077
DO - 10.1016/j.cplett.2011.01.077
M3 - Article
AN - SCOPUS:79952361673
VL - 504
SP - 193
EP - 198
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -