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Density functional theory study on magnetic interactions in the V 3+ dimer complexes
Author(s) -
Suzuki Hidenori,
Satoko Chikatoshi
Publication year - 2012
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.24067
Subject(s) - atomic orbital , hamiltonian (control theory) , degenerate energy levels , coulomb , molecular orbital , density functional theory , physics , orbital overlap , atomic physics , slater type orbital , chemistry , slater determinant , dimer , quantum mechanics , molecular orbital theory , molecule , nuclear magnetic resonance , electron , mathematical optimization , mathematics
The magnetic interactions in the V 2 Cl 9 3−cluster is investigated as an example of the orbitally degenerate d 2 –d 2 transition metal dimer complexes. The local orbital functions are defined by linear combinations of the molecular orbital functions which are calculated by the density functional theory. These local orbitals are used as basis of the matrix of an effective Hamiltonian. To evaluate the parameters of the effective Hamiltonian, the total energies in the single Slater determinants of the all possible configurations are calculated. Especially to obtain the one‐body energies and Coulomb integrals separately, the total energies in the states of the configurations with a noninteger occupation numbers are also calculated. One parameter remains as a fitting parameter Δ, which is the difference between the one‐body energies of two local orbitals a 1 and e under C 3v site symmetry. The temperature dependence of the magnetic susceptibility for some values of Δ are shown.