Spectroscopic constants and potential energy curves for TaH

Abstract

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.