Abstract
The electronic structures of the diatomic hafnium mono-carbide (HfC) and its cation (HfC+) have been investigated by multireference methods and at the MRCI level the ground state of HfC is X1Σ+ with the 3Σ+ is 292 cm−1 higher. With spin-orbit and core-valence corrections, the energy separation increases to 578 cm−1. The 2Σ+ is the ground state of the cation. We report the spectroscopic constants, dipole moments, and dissociation energies of the 19 states of HfC and 4 states of HfC+. The origin of the states and the nature of chemical bonding are discussed.
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