TY - JOUR
TI - Accurate ab initio calculations of the ground states of FeC, FeC +, and FeC,-
AU - Tzeli, D.
AU - Mavridis, A.
JO - The Journal of Chemical Physics
PY - 2010
VL - 132
TODO - 19
SP - null
PB - 
SN - null
TODO - 10.1063/1.3429612
TODO - Ab initio;  Ab initio calculations;  Cardinalities;  Correlation consistent basis sets;  Dissociation energies;  Experimental data;  Multi reference, Carbides, Ground state
TODO - For the ground states of the diatomic carbide FeC (X 3Δ) and its ions, FeC+ (X 2Δ) and FeC- (X 2Δ), we report on accurate multireference variational ab initio results employing augmented correlation consistent basis sets of quintuple cardinality. The dissociation energies and bond lengths are found to be D00 =87±1, 95.2, and 84±1 kcal/mol at re =1.581, 1.556, and 1.660 Å for FeC, FeC+, and FeC-, respectively. All our final numbers are in agreement with the available experimental data. © 2010 American Institute of Physics.
ER -