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Wavefunctions and Correlation Energies for Two‐, Three‐, and Four‐Electron Atoms

Goddard, William A., III (1968) Wavefunctions and Correlation Energies for Two‐, Three‐, and Four‐Electron Atoms. Journal of Chemical Physics, 48 (3). pp. 1008-1017. ISSN 0021-9606. doi:10.1063/1.1668754.

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A recently developed method (the GF method) which is equivalent to optimizing the orbitals of a Slater determinant after spin projection has been applied to H^−, He, Li^+, Be^++, Li, Be^+,B^++, Li^−, Be, B^+ and C^++. These wavefunctions, which can be given an independent particle interpretation, yield better energies than those of the Hartree‐Fock method. For example, H^− and Li^− are correctly predicted to be stable in contradistinction with the Hartree‐Fock results. The new correlation energies are tabulated and compared to the Hartree‐Fock values. In the case of the two‐electron systems the new wavefunctions are nearly at the radial limit, accounting for 93% to 97% of the radial correlation error present in the Hartree‐Fock description.

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1968 American Institute of Physics. Received 27 March 1967.
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Issue or Number:3
Record Number:CaltechAUTHORS:20120816-110117376
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Official Citation:Wavefunctions and Correlation Energies for Two-, Three-, and Four-Electron Atoms William A. Goddard III, J. Chem. Phys. 48, 1008 (1968), DOI:10.1063/1.1668754
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33261
Deposited On:16 Aug 2012 18:59
Last Modified:09 Nov 2021 21:33

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