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Anisotropic chemical shift of nuclear magnetic resonance in single crystals of tellurium and selenium
Author(s) -
Koma A.
Publication year - 1973
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2220570129
Subject(s) - tellurium , anisotropy , selenium , valence (chemistry) , chemical bond , chemistry , chemical shift , antibonding molecular orbital , valence band , atomic orbital , condensed matter physics , electron , band gap , physics , inorganic chemistry , organic chemistry , quantum mechanics
The anisotropies of the chemical shifts in tellurium and selenium are analysed theoretically. It is shown that the second order paramagnetic chemical shift gives the main contribution to the anisotropies. The anisotropy of the chemical shift is calculated assuming molecular wave functions for the valence electrons derived on the basis of Reitz's band calculation and good agreement is obtained with the observed anisotropy for tellurium. It is found in the analysis that there exists about 2% mixing of the bonding and the antibonding orbitals in the upper valence band states of tellurium. More elaborate calculations, however, seem to be necessary to explain the anisotropic chemical shift in selenium.