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Effect of the orbitals of the bridging group on magnetic coupling
Author(s) -
Hu Haiquan,
Chen Zhida
Publication year - 2002
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.10144
Subject(s) - atomic orbital , bridging (networking) , coupling constant , chemistry , molecular orbital , orbital overlap , density functional theory , quantum mechanics , condensed matter physics , molecular physics , physics , computational chemistry , electron , molecule , computer network , computer science
With an AXB centrosymmetrical model system, the qualitative relationship was demonstrated among the coupling constant and the fourth power of S 13 , which is the overlap integral between the orbitals of the bridging group and the symmetrical combination of the singly occupied orbitals of magnetic centers in the local ligand field. By using density functional theory and the broken symmetry approach HHeH, [HFH] − and OTi 2 Cl 4 systems were calculated to inspect the above conclusion. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 88: 275–279, 2002