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

reportActive / Technical Report | Accession Number: AD0736936 | Open PDF

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.

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release
Distribution Statement:
Approved For Public Release; Distribution Is Unlimited.

RECORD

Collection: TR
Identifying Numbers
Subject Terms