|
|
QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section06
|
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).
|
Computational Chemistry List --- QCPE Main --- About This Site
|
