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Useful parameter describing magnetic interactions in extended bis‐bidentate bridged dimers
Author(s) -
Hu Haiquan,
Chen Zhida,
Liu Chengbu
Publication year - 2003
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.10526
Subject(s) - square pyramid , atomic orbital , dimer , chemistry , denticity , symmetry (geometry) , crystallography , density functional theory , inductive coupling , coupling (piping) , square (algebra) , transition metal , atom (system on chip) , tetrahedron , tetrahedral symmetry , ground state , computational chemistry , physics , quantum mechanics , materials science , mathematics , crystal structure , electron , geometry , biochemistry , organic chemistry , computer science , mechanics , metallurgy , catalysis , embedded system , rotational symmetry
A useful parameter describing magnetic coupling interactions has been inspected in transition metal dimers, in which two transition metal ions are bridged by extended bis‐bidentate ligands. This parameter is the square of overlap integral between the spatial parts of magnetic orbitals in the broken symmetry state. The oxalato‐bridged Cu (II) dimers, in which the Cu (II) atom is either in tetrahedral or square pyramid coordination environment, have been calculated with the density functional theory coupling the broken symmetry approach. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003