Electronic Structure of the U2-Center in KCl. III. The Effect of Correlation

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Abstract
The magnetic and optical properties of the U 2 -center have been theoretically studied. Starting from the many-electron formulation of the problem, its reducibility to one-body problem is discussed. The reducibility is determined by the approximation employed for the many-electron wave function and the physical quantity considered. Numerical calculation is carried out in terms of the wave function with correlation effect as well as with the overlapping effect between orbital wave functions. It has lead to a good result for the hyperfine (hf) constants of the nearest neighbor ions and the g -shift. But it gives an overestimate for some quantities of farther ions. This result is in contrast with that of the approach from the orthogonalization procedure only. Quadrupole interaction constants and the oscillator strength for the optical U 2 -band are also calculated.