Τίτλος:
Accurate ab initio calculations of the ground states of FeC, FeC +, and FeC,-
Περίληψη:
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.
Λέξεις-κλειδιά:
Ab initio; Ab initio calculations; Cardinalities; Correlation consistent basis sets; Dissociation energies; Experimental data; Multi reference, Carbides, Ground state
