First principles investigation of chromium carbide, CrC.
We have investigated the electronic structure of 14 states of the experimentally unknown diatomic molecule chromium carbide, CrC, using standard multireference configuration interaction methods and high quality basis sets. We report potential curves, binding energies, and a number of spectroscopic parameters. The ground state of CrC, X 3Sigma-, displays triple-bond character with a binding energy of D(e)=89 kcal/mol and an internuclear separation of r(e)=1.63 A. The first excited state (1 5Sigma-) lies 9.2 kcal/mol higher. All the states studied are fairly ionic, featuring an electron transfer of 0.3-0.5e- from the metal atom to the carbon atom.
Kalemos
Apostolos
A
Joint Institute for Computational Sciences, Oak Ridge National Laboratory, University of Tennessee, Oak Ridge, Tennessee 37831, USA.
Dunning
Thom H
TH
Mavridis
Aristides
A