A theoretical study of optical absorption and emission measurements of Fe2 as a substitutional impurity in InP and Cap is presented. A new interpreta
tion of the low-temperature absorption spectrum is proposed based on a weak
Jahn-Teller interaction between the electronic excited states and a local
gap mode of Gamma(5) symmetry. The model also includes the crystal potentia
l, hybridization with the orbitals of the ligands of the host crystal, spin
-orbit interaction and a weak dynamic Jahn-Teller coupling of the orbital g
round state of Fe2+ with transverse acoustic phonons of Gamma(3) symmetry.
The theoretical model describes with good accuracy the measured positions a
nd relative intensities of the spectral lines. In addition, the mass depend
ence of the local gap mode of Gamma(5) symmetry reproduces the general feat
ures of the fine structures associated with the isotopic shifts of the zero
-phonon line and the contribution to the isotopic shifts arising from the d
ifference in zero-point energy between the initial and final states of the
transition is evaluated.