The binuclear [FeIII(bpca)(mu-bpca)Dy(NO3)4], having Single Molecule Magnet (SMM) properties, belonging to a series of isostructural FeIIILnIII complexes (Ln = Eu, Gd, Tb, Dy, Ho) and closely related FeIILnIII chain structures, was characterized in concise experimental and theoretical respects. The low temperature magnetization data showed hysteresis and tunneling. The anomalous temperature dependence of Mössbauer spectra is related to the onset of magnetic order, consistent with the magnetization relaxation time scale resulting from AC susceptibility measurements. The advanced ab initio calculations (CASSCF and spin-orbit) revealed the interplay of ligand field, spin-orbit, and exchange effects and probed the effective Ising nature of the lowest states, involved in the SMM and tunneling effects.
Time-dependent quantum wave packet study of the Ar+H2 +→ArH++H reaction on a new ab initio potential energy surface for the ground electronic state (12 A′) J. Chem. Phys. 138, 174305 (2013); 10.1063/1.4803116 Rotations of molecular photoelectron angular distributions with intense ultrashort circularly polarized attosecond laser pulses J. Chem. Phys. 138, 134316 (2013); 10.1063/1.4799267 Carbonyl vibrational wave packet circulation in Mn2(CO)10driven by ultrashort polarized laser pulses J. Chem. Phys. 135, 084314 (2011); 10.1063/1.3629776The solution of the Schrödinger equation by the (t,t) method using the wave operator procedure: Theory and application to molecular photodissociation with ultrashort laser pulses
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