Accurate ab initio calculations of the ground states of FeC, FeC+, and FeC-

作者：Tzeli Demeter^*; Mavridis Aristides

来源：Journal of Chemical Physics, 2010, 132(19): 194312.

DOI：10.1063/1.3429612

For the ground states of the diatomic carbide FeC(X (3)Delta) and its ions, FeC+(X (2)Delta) and FeC-(X (2)Delta), 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 D-0(0)=87 +/- 1, 95.2, and 84 +/- 1 kcal/mol at r(e)=1.581, 1.556, and 1.660 angstrom for FeC, FeC+, and FeC-, respectively. All our final numbers are in agreement with the available experimental data.

• 出版日期2010-5-21