Published September 1, 1974 | Version v1
Journal article

Correlated wavefunctions, energies, and one-electron radial densities for S states of the He atom

  • 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

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
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