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Phonon contribution to the hyperfine coupling constant
Author(s) -
Menne T. J.
Publication year - 2009
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/qua.560050834
Subject(s) - phonon , hyperfine structure , hyperfine coupling , coupling constant , coupling (piping) , condensed matter physics , constant (computer programming) , wavelength , fluoride , physics , chemistry , atomic physics , materials science , quantum mechanics , inorganic chemistry , computer science , metallurgy , programming language
The temperature dependence of the hyperfine coupling constant A ( T ) of Mn 2+ in MgO is analysed by means of the generalized phonon theory, obtained by treating the phonon wavelength without approximation over the entire phonon spectrum. A comparison is also made of the results obtained with both the generalized and the long‐wavelength models as applied to A ( T ) for Mn 2+ and Eu 2+ in the alkaline earth fluoride crystals. This comparison suggests that local mode effects and not covalency may be the dominant mechanism required to improve the theoretical fit to the data. Contributions from optical phonons to A ( T ) of Mn 2+ and Eu 2+ in MgO, CaF 2 , SrF 2 , and BaF 2 crystals are also tabulated and discussed.