Published September 1, 1979 | Version v1
Journal article

Configuration interaction calculations for two-electron atoms in a spherical box

  • 1. Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas, IVIC, Apartado 1827 Caracas, Venezuela

Description

We report calculations of the ground state (1S) correlation energy for the two electron systems He, Li+, and Be2+ when they are compressed in a spherical box with infinite potential barriers. The calculations were performed using a 41 term configuration interaction expansion generated by a 6s4p4d orbital basis. It is found that although there is an increase in the correlation energy when the sphere radius becomes smaller, this increase is extremely small with respect to the change in total energy. This fact is discussed within the context of the z-1 expansion for the energy. We also discuss the similarity between the compression process induced on an atom by increasing its nuclear charge and by the process employed in this work

Additional details

Publishing Information

Journal Title
J. Chem. Phys.
Journal Volume
71
Journal Issue
5
Series
J. Chem. Phys.
Journal Page Range
2235-2240
ISSN
0021-9606

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
11497776
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Resource subtype / Literary indicator
Numerical Data
Descriptors DEI
BERYLLIUM IONS; CONFIGURATION INTERACTION; ELECTRONIC STRUCTURE; GROUND STATES; HELIUM; ISOELECTRONIC ATOMS; LITHIUM IONS; S STATES
Descriptors DEC
ATOMIC IONS; ATOMS; CHARGED PARTICLES; ELEMENTS; ENERGY LEVELS; IONS; NONMETALS; RARE GASES