AB-INITIO RELATIVISTIC ALL-ELECTRON CALCULATION OF THE AR-I-2 GROUND-STATE POTENTIAL

Correlated relativistic all-electron supermolecular ab initio calculat ions of the ground state potential of the Ar-I-2 molecule are presente d. The role of differential intramonomer spin-orbit and correlation ef fects in the interaction energy is investigated and found to be only o f minor importance. Two energetically very similar minima of the Ar-I- 2 complex are found, corresponding to a linear and a T-shaped geometry of the monomers. The comparatively large isomerization barrier for th e two conformations indicates the existence of two stable isomers at v ery low temperatures. (C) 1998 American Institute of Physics.