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Nuclear moments and electron density matrices in atoms
Author(s) -
Pavlov R. L.,
Raychev P. P.,
Garistov V. P.,
DimitrovaIvanovich M.,
Maruani J.
Publication year - 2004
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.20055
Subject(s) - multipole expansion , hyperfine structure , hyperfine coupling , electron , magnetic moment , atomic physics , density matrix , matrix (chemical analysis) , coupling (piping) , spin density , chemistry , spin (aerodynamics) , physics , electronic structure , coupling constant , density functional theory , effective nuclear charge , quantum mechanics , quantum , condensed matter physics , materials science , chromatography , metallurgy , thermodynamics
An electron density matrix approach for the determination of nuclear multipole moments is presented. The electronic matrix elements entering the expressions of the experimentally observed hyperfine coupling constants of atoms are expressed as functionals of the electron charge or spin density matrices. In principle, the calculation of these functionals could be made using any (relativistic or not) molecular orbital (MO) or DFT method. The electronic matrix elements for all possible hyperfine interaction operators, including the yet unobserved magnetic octupole couplings, are considered. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004