Application of Wigner-Racah algebra to calculations in polycentric systems

ISSN： 1362-3028

Source： Molecular Physics, Vol.50, Iss.3, 1983-10, pp. : 497-513

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Wigner-Racah algebra (the irreducible tensor method) is used to derive formulae which are useful for calculations in dinuclear transition metal complexes. Previously reported calculations by Glerup [1] regarding the Landè splitting of the ground term of the chromium(III) dinuclear complex basic rhodo are confirmed and further results are established which are relevant to the recently proposed GHP model [2] which relates the exchange coupling constants in doubly bridged chromium(III) dimers to structural parameters. The model hamiltonian used in this context may be described as a polycentric generalization of a usual ligand field hamiltonian. The one-electron interaction part of this hamiltonian for the above-mentioned systems is analysed using some of the orthonormal operator sets discussed recently by Schäffer [3].