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 MO's. These additional MO's 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1972
- Accession Number
- AD0736936
Entities
People
- Megumu Yoshimine
Organizations
- International Business Machines Corporation (Armonk, NY)