Magnetic ground states

The ground state magnetic moment can be obtained from a DFT calculation of the ground state with fractionally occupied orbitals. Such a calculation will provide orbitals with the correct symmetry that can be used with Eq. (19). 

As far as computational cost is concerned, the evaluation of the ground state magnetic moment is trivial and the TRICKS-TDDFT part is simply a normal TDDFT calculation of excitation energies but with an unusual choice of reference state orbital occupations. Preliminary results indicate that the accuracy of TRICKS-TDDFT excitation energies is similar or perhaps a little inferior to that of standard TDDFT calculations (88). 

For a description of the ground state magnetic quantum beats one might conveniently use the solution of Eq. (4.10) for multipole moments aPq-Assuming that the excitation takes place by a 6-pulse at time t = 0, one may write its solution for t > 0 in the form ... 

Element Electronic configuration Mp bp (K) Atomic radius (A) (M/M +) (V) EC M + Ionic radius (A) Ground state Magnetic moment (/ b) Color... 

The compounds [M(bpy)3][SeCN]3 (M = Ce, Pr, Nd, Tb, Dy, Ho, or Er) have been prepared by the reaction of M(SeCN)3 with bpy (307, 849). Conductivity studies of solutions of the compounds, together with infrared and crystallographic studies of the solids, suggested that a 6-coordinate formulation was appropriate. The ground-state magnetic properties and photophysical properties of the triplet excited states of [M(bipy) ] + complexes (M = Pr, Nd, Tb, Dy, or Er n = 3 or 4) have been reported (872). The complexes are prepared by the reaction of the appropriae metal perchlorates with bpy in ethanol. 

ESR determination [37] of the ground state magnetic moments which provided the first direct evidence that the valence shell contains an/-electron. 

Several values for the ratios of the excited- and ground-state magnetic and quadrupole moments have been measured, and these are listed in chronological order in Table 17.7. Taking the value of = -0-472(13) n.m, and = —1 25(3), one obtains = +0-59(3) n.m. 

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