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Approximate calculations of correlation energy using one-electron density-functional procedures: Application to Lin and Nan clusters (1990)

Fantucci, P. ; Polezzo, S. ; Bonacic-Koutecký, V. ; [et al.]

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 92 (1990), S. 6645-6654

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Nonlocal-density-functional (NLDF) procedures using restricted Hartree–Fock (HF) electron density have been adopted to determine the geometries and stabilities of neutral and cationic Lin and Nan (n=1–9) clusters and their ionization potentials. The NLDF yields parallel results to those previously obtained from all-electron configuration-interaction (CI) procedures, and as expected it accounts for the contributions of the correlation energy which are not present in truncated CI. In addition, a comparison between the results obtained from the local-density functional (LDF) without and with self-interaction correction has been carried out. The LDF procedure yields results for cluster stabilities which differ up to 10%–15% from those obtained from the NLDF schemes. This shows clearly that the results obtained from LDF and NLDF schemes are substantially different for calculated properties involving mainly correlation energy differences, provided that an exact HF exchange potential is used.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.458302

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Triplet-singlet splitting of the alkali metal clusters: Example of the Li6 clusters (1990)

Koutecký, J. ; Boustani, I. ; Bonačića-Koutecký, V.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 38 (1990), S. 149-161

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The influence of the geometry on the specifics of the electronic structure of Li6 clusters is studied in detail, since planar and three-dimensional lithium hexamers are found to be of comparable stability. The ab initio CI investigation of the Li6 isomers yields almost degenerate lowest singlet and triplet states for certain cluster geometries. Simple criteria for the energy gap between the lowest triplet and singlet state are derived, and their applicability is demonstrated.

Additional Material: 5 Ill.