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Transition metal atoms in cubic configurations
Author(s) -
Nesbet R. K.
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.560010667
Subject(s) - atomic orbital , orbital overlap , atomic physics , transition metal , atom (system on chip) , non bonding orbital , chemistry , electron , electron configuration , orbital magnetization , molecular physics , open shell , spin (aerodynamics) , molecular orbital , condensed matter physics , magnetization , physics , quantum mechanics , magnetic anisotropy , magnetic field , biochemistry , organic chemistry , molecule , computer science , thermodynamics , embedded system , catalysis
Matrix Hartree–Fock calculations are reported for 3 d transition metals in a configuration chosen to represent, as closely as is possible with integral occupation numbers, an atom in an fcc metal. The cubic symmetry shell (3 d t ) 6 is assumed to be fully occupied, and electrons are successively removed from the (3 d e ) 4 shell to represent atoms from Cu to Mn. A single 4 s orbital is included, with independent calculations for the two possible choices of relative spin of the 4 s orbital and 3 d e shell. Orbital energies are computed for each of the nonequivalent 4 s and 3 d orbitals, and the relationship of these quantities with transition metal energy bands is discussed. Intra‐atomic orbital energy splittings are found to be comparable in magnitude to energy band splittings. Radial densities of the 4 s α and 4 s β orbitals are computed. These densities are found to be compatible with a proposed explanation of recently observed negative magnetization regions within the unit cell of ferromagnetic transition metals.