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On the applicability of LCAO‐X α methods to molecules containing transition metal atoms: The nickel atom and nickel hydride
Author(s) -
Dunlap Brett I.,
Connolly John W. D.,
Sabin John R.
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.560120813
Subject(s) - nickel , hydride , linear combination of atomic orbitals , chemistry , atom (system on chip) , valence (chemistry) , transition metal , molecule , atomic physics , metal , computational chemistry , molecular orbital , physics , catalysis , organic chemistry , computer science , embedded system
Abstract The LCAO‐ X α method is extended to include spin‐polarization and thus be applicable to complexes containing transition metals. In studies on the nickel atom and on nickel hydride the method is shown to be reliable and computationally efficient. These results are compared with similar Multiple Scattering X α, Unrestricted Hartree—Fock, and Generalized Valence Bond calculations.