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216. Crystal-Field Splitting Calculations for Trivalent
Lanthanide Ions (Main Program and Eleven Subroutines)
by O. J. Sovers, GTE Laboratories, Bayside Research Center, Bayside, New York 11360 This program calculates eigenvalues and eigenvectors of Stark-split SLJ manifolds in a crystalline electric field for ions in which the spin-orbit coupling energy is much larger than the interaction with neighboring ions (eg., 4fN configurations of trivalent lanthanides). Given a set of parameters, BO(q,k) specifying the crystal-field strength, the CF Hamiltonian is constructed in the |JJz> basis for each manifold. Diagonalization yields the CF splitting and eigenvectors. If desired, a least-squares fit to experimentally measured energy levels may also be performed in order to determine the best set of BO(q,k). FORTRAN IV (IBM 360) Lines of Code: 1160 Recommended Citation: O. J. Sovers, QCPE 11, 216 (1972). |