AB-INITIO POTENTIAL-ENERGY SURFACES FOR THE 2 LOWEST (1)A' STATES OF H-3(+)

Three-dimensional potential energy surfaces of H-3(+) in the two lowest (1)A' electronic states have been calculated by the full configuration interaction method with a [8s6p2d1f] Gaussian-type basis set. The features of the avoided crossing of two surfaces as well as the energy minimum of the (1)A' ground state have been produced by the potential calculation at 680 different spatial geometries. These surfaces should be useful for the detailed studies of charge transfer and chemical reaction in the H+ and H-2 collisions. (C) 1995 American Institute of Physics.