SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES FOR TAH

Spectroscopic constants and potential energy curves of 21 electronic states of the diatomic TaH are computed using complete active space multiconfiguration self-consistent field (CASSCF) followed by second-order configuration interaction (SOCI) calculations. In addition spin-orbit effects were included using the relativistic configuration interaction method (RCI). The ground state of TaH was found to be a 0+ state, which is a mixture of 5Δ(0+), 5Π(0+), 3Σ-(0+), and 3Π(0+). The spin-orbit effects were found to be significant for TaH. Several spectroscopic transitions are predicted for TaH none of which is observed. © 1991.