SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES FOR INH AND INH+

Spectroscopic constants and potential energy curves of 16 electronic states of InH and 10 electronic states of InH+ are obtained by using the complete active space MCSCF (CASSCF) followed by full second-order configuration interaction (SOCl) and relativistic configuration interaction (RCI) calculations. The ground states of InH and InH+ are found to be 1∑+, and 2∑+, respectively. The DeS of the two species are calculated as 2.58 and 0.23 eV, respectively. Our calculations predict spectroscopic constants and potential energy curves of many electronic states of these species which are yet to be observed. In addition, dipole moment curves as a function of distance are computed and compared with μeS of GaH and T1H. © 1990 American Chemical Society.