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.

Author(s):
Yoshimine, Megumu
Author Organization(s):
IBM RESEARCH LAB SAN JOSE CA
Descriptive Note:
Special technical rept.
Supplementary Note:
Report on Calculation of Physical Properties of Diatomic Molecules. Sponsored in part by DARPA.
Pagination:
0028

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

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

RECORD

Collection: TR
Identifying Numbers
Contract/Grant Number(s):
DAHC04-69-C-0080, ARPA ORDER-1482
Project Number(s):
ARPA-9E20
Monitor Series:
AROD
 Subject Terms
Joint Capability Areas:
JCA_3.2_Engagement; JCA_3_Force Application; JCA_3.2.1_Kinetic Means; JCA_6_Net Centric; JCA_5_Command and Control
Modernization Areas:
Quantum Science and Computing
Communities of Interest:
No COI(s) Identified
Descriptor(s):
*LITHIUM COMPOUNDS, *MOLECULAR ORBITALS, DIATOMIC MOLECULES, ELECTRON TRANSITIONS, HARTREE FOCK APPROXIMATION, MOLECULAR ENERGY LEVELS, OXIDES, POTENTIAL ENERGY, WAVE FUNCTIONS
Field(s)/Group(s):
Atomic and Molecular Physics and Spectroscopy
Keyword(s):
*LITHIUM OXIDE, *QUANTUM CHEMISTRY, INTERATOMIC POTENTIALS
Report Date:
1971 Jan 01