Accession Number:

AD0736936

Title:

Accurate Potential Curves and Properties for the X doublet Pi and A doublet Sigma(+) States of LiO

Descriptive Note:

Special technical rept.

Corporate Author:

IBM RESEARCH LAB SAN JOSE CA

Personal Author(s):

Report Date:

1972-01-01

Pagination or Media Count:

28.0

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.

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE