Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2017 Dec 28;50(24):245003.
doi: 10.1088/1361-6455/aa961e. Epub 2017 Nov 20.

Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion

James S Sims  1
Affiliations

Hylleraas-Configuration Interaction study of the 1S ground state of the negative Li ion

James S Sims. J Phys B At Mol Opt Phys. .

Abstract

In a previous work Sims and Hagstrom [J. Chem. Phys. 140, 224312 (2014)] reported Hylleraas-Configuration Interaction (Hy-CI) method variational calculations for the neutral atom and positive ion 1S ground states of the beryllium isoelectronic sequence. The Li- ion, nominally the first member of this series, has a decidedly different electronic structure. This paper reports the results of a large, comparable calculation for the Li- ground state to explore how well the Hy-CI method can represent the more diffuse L shell of Li- which is representative of the Be(2sns) excited states as well. The best non-relativistic energy obtained was -7.500 776 596 hartree, indicating that 10 - 20 nh accuracy is attainable in Hy-CI and that convergence of the r12r34 double cusp is fast and that this correlation type can be accurately represented within the Hy-CI model.

PubMed Disclaimer

References

    1. Rychlewski J. Explicitly Correlated Wave Functions in Chemistry and Physics. Kluwar Academic Publishers; The Netherlands: 2003.
    1. Hylleraas EA. Zeit Phys. 1929;54:347–366.
    1. Sims JS, Hagstrom SA. Combined configuration interaction - Hylleraas type wave function study of the ground state of the beryllium atom. Phys Rev A. 1971;4(3):908–916.
    1. Woźnicki W. A Method of Construction of Variational Wave Functions for many-electron systems. In: Jucys A, editor. Theory of Electronic Shells in Atoms and Molecules. Mintis; Vilnius: 1971. pp. 103–109.
    1. Handy NC. Towards an understanding of the form of correlated wavefunctions for atoms. J Chem Phys. 1973;58:279–287.

Publication types

LinkOut - more resources