ABSTRACT
A theoretical study is made of the Jahn-Teller and other properties of vanadium tetrachloride. Relativistic effective core potentials and corresponding valence spin-orbit operators are used with Gaussian atomic orbitals to compute self-consistent-field and spin-orbit configuration-interaction wave functions. Energy-surface parameters, electronic excitation energies, vibronic energy levels, and g factors are computed. Electron correlation is shown to have a substantial effect on the Jahn-Teller properties. As have others, we find the Jahn-Teller effect in VCl4 to be of the dynamic form.
ABSTRACT
The 4f(11) (4)I(13/2) --> (4)I(15/2) emission of Er(3+) at 1.54 microm, particularly in a GaN host crystal, has been of interest in optical communications for some time because of its transmission efficiency and temperature stability. Theoretical treatments of this transition are complicated by the large number of open-shell electrons, moderate relativistic effects, and splittings due to the crystalline field. We have modeled the system as a cluster of ions centered on an Er(3+) ion and have used spin-orbit configuration interaction to study the electronic states involved. It is an unusual quantum theory problem in that single-excitation terms in the wave functions are of central importance.
