3-DIMENSIONAL QUANTUM CALCULATION OF THE VISIBLE ABSORPTION-SPECTRUM OF AR-3(+)

We present a theoretical visible absorption spectrum of Ar3 +. It relies on DIM potential energy surfaces and transition dipole moments and the dynamical calculations have been performed using a full quantum treatment for each degree of freedom of the molecule. We used hyperspherical coordinates in order to describe the full symmetry of the molecule and the wave packet was developed on a grid. We computed the spectrum with the RRG method, for three different excited electronic states and found a very good agreement with experimental data and previous calculations of restricted dimensionality. © 1995 American Institute of Physics.