GERMANIUM MONOCHLORIDE (GECL) - SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES

The electronic states, potential energy curves and spectroscopic prope rties of the GeCl radical were calculated by means of the relativistic ab initio complete active space multiconfiguration self-consistent fi eld (CASSCF) followed by first- and second-order configuration interac tion (FOCI, SOCI) methods which included up to a million configuration s. Our computed spectroscopic constants are in good agreement with the experiment for the observed states. Spectroscopic constants and poten tial energy curves of several other electronic states are computed whi ch are yet to be observed. We also show that a previous rotational ana lysis of the B-X system is incorrect.