An ab initio study of CrC: A comparison of different levels of theory including density functional methods

A comparison is made of various ab initio methods with density functional models for the (3) Sigma(-), (5) Sigma(-), (7) Sigma(-) and (9) Sigma(-) states of CrC. The calculations confirm that the ground state of CrC is the (3) Sigma(-) state. The bond length in the (3) Sigma(-) State is 1.68 Angstrom and the harmonic vibrational frequency is about 675 cm(-1). The hybrid density functional (B3LYP) calculations are in good agreement with the higher level multireference configuration interaction calculations. (C) 1997 American Institute of Physics.