Ground and lowhyphen;lying states of FeH+as derived fromabinitioselfhyphen;consistent field and configuration interaction calculations

摘要

The electronic states of FeH+dissociating into Fe+(6D) and H (2S) have been studied at the restricted open Hartreendash;Fock (ROHF) and configuration interaction (CI) level of theory, using a pseudopotential approach and considering or not relativistic effects. The ground state appears to be a5Dgr; at the ROHF level but inclusion of correlation effects leads to a5Pgr; ground state. Nevertheless both states exhibit in all cases a near degeneracy. The calculatedD0is about 90percnt; of the experimental value at the CI level whereas ROHF calculations account only for about 25percnt; of the experimental dissociation energy.