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INDO Studies on the electronic structure of lanthanoid compounds
Author(s) -
Lemin Li,
JingQing Ren,
GuangXian Xu,
XiuZhen Wang
Publication year - 1983
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.560230419
Subject(s) - lanthanide , paramagnetism , electronic structure , chemistry , spectral line , computational chemistry , crystallography , physics , condensed matter physics , organic chemistry , ion , quantum mechanics
Expressions needed in INDO calculations for compounds containing 4 f elements were derived and an INDO program suitable for lanthanoid compounds was written and tested. Electronic structure of LnF 3 and paramagnetic shift of NMR spectra of LnF 8 5−were studied.