POTENTIAL-ENERGY SURFACE FOR THE PD-H2 SYSTEM - COMPARISON WITH MATRIX-ISOLATION EXPERIMENTS

We present here those aspects of the Pd-H-2 potential energy surface that are most directly related to the questions raised by matrix isolation experiments for the formation of Pd(eta-1-H-2) and Pd(eta-2-H-2) complexes. 125 points of this potential energy surface were obtained at a CI level using the CIPSI Scheme and including the order of 10(5) configurations. Relativistic effects are included and shown not to be crucial in understanding the main features of the surfaces. The theoretical results serve to explain many features of the low-temperature experiments on the Pd-H-2 reaction, especially those concerning the spectroscopic changes observed when different noble gas supports, Kr or Xe, are utilized.