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

22 January 1997

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 106 (4) , 1491-1494
https://doi.org/10.1063/1.473298

Abstract

A comparison is made of various ab initio methods with density functional models for the

^{3} Σ^{-}

^{5} Σ^{-}

^{7} Σ^{-}

and

^{9} Σ^{-}

states of CrC. The calculations confirm that the ground state of CrC is the

^{3} Σ^{-}

state. The bond length in the

^{3} Σ^{-}

state is 1.68 Å 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.

Keywords

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