Correlated wavefunctions, energies, and one-electron radial densities for S states of the He atom
Creators
- 1. Department of Chemistry, State University of New York, Stony Brook, New York 11790
Description
A priori approximation of integral-transform wavefunctions by Gauss quadrature provides an efficient and simple method for obtaining a finite approximation to the complete set of eigenfunctions of the Hamiltonian of a two-electron atom. These functions are described, and the energies and one-electron radial densities of the lower-lying S states of the He atom and the. ground state of H− are given. The energies are close to the exact values obtained from conventional variational results with Hylleraas-type functions extrapolated to the limit of an infinity of terms. The one-electron radial densities of the S states of He are found to have n −2 pseudonodes, where n is the principal quantum number, the triplet-state pseudonodes lying slightly closer to the origin than those of the corresponding singlet states.
Additional details
Identifiers
- DOI
- 10.1063/1.1682208;
Publishing Information
- Journal Title
- The Journal of Chemical Physics
- Journal Volume
- 61
- Journal Issue
- 5
- Series
- J. Chem. Phys.
- Journal Page Range
- 2038-2046
- ISSN
- 0021-9606
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 6159038
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ELECTRON DENSITY; HAMILTONIANS; HELIUM; S STATES; WAVE FUNCTIONS
- Descriptors DEC
- ELEMENTS; ENERGY LEVELS; FUNCTIONS; MATHEMATICAL OPERATORS; NONMETALS; QUANTUM OPERATORS; RARE GASES
Optional Information
- Notes
- Updated automatically by Metadata and Full-Text Enrichment Agent