Accurate Potential Curves and Properties for the X doublet Pi and A doublet Sigma(+) States of LiO
Abstract:
Ab initio calculations have been performed to determine potential curves and molecular properties for the X doublet Pi and A doublet Sigma states of the LiO molecule. The calculations use a conventional configuration interaction CI method in which the Hartree-Fock configuration is taken as reference configuration and only valence shells are correlated. The molecular orbital MO basis set used in the CI calculations is composed of the Hartree- Fock orbitals and additional MOs. These additional MOs are formed by truncating a set of pseudonatural orbitals obtained as the natural orbitals of a CI calculation on a single pair of valence electrons.
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