Published September 1, 1979
| Version v1
Journal article
Configuration interaction calculations for two-electron atoms in a spherical box
Creators
- 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