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This paper reports on a theoretical analysis of spin-Hamiltonian parameters and local lattice structure for Pd(I) center in gamma-irradiated Pd(II)(acac)(2). Through the crystal- and ligand-field theory, the microscopic spin-Hamiltonian parameters and local molecular structure for Pd(I) center in the gamma-irradiated Pd(II)(acac)2 System have been studied by using the high-order perturbation formulas and Newman's superposition model. Based on these calculations, it was found that the distance of the metal-ligand bonds in the square planar complex for Pd(I) center in the gamma-irradiated Pd(II)(acac)(2) system increases by 0.1 angstrom. To understand the detailed physical and chemical properties of the [Pd(I)(acac)(2)](2-) complex, the contributions of the spin-orbit coupling of ligand to spin-Hamiltonian parameters for Pd(I) ion are considered. The theoretical results are in reasonable agreement with the experimental values. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim