Ab initio study of the electronic structure of manganese carbide.
We report electronic structure calculations on 13 states of the experimentally unknown manganese carbide (MnC) using standard multireference configuration interaction (MRCI) methods coupled with high quality basis sets. For all states considered we have constructed full potential energy curves and calculated zero point energies. The X state, correlating to ground state atoms, is of 4sigma- symmetry featuring three bonds, with a recommended dissociation energy of D0 = 70.0 kcal/mol and r(e) = 1.640 angstroms. The first and second excited states, which also correlate to ground state atoms, are of 6sigma- and 8sigma- symmetry, respectively, and lie 17.7 and 28.2 kcal/mol above the X state at the MRCI level of theory.
Kalemos
Apostolos
A
Department of Chemistry, School of Chemical Sciences, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
Dunning
Thom H
TH
Mavridis
Aristides
A