Correlated wavefunctions, energies, and one-electron radial densities for S states of the He atom
- 1 September 1974
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (5) , 2038-2046
- https://doi.org/10.1063/1.1682208
Abstract
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.Keywords
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