EFFECTS OF ELECTRON CORRELATIONS ON SMALL CLUSTERS OF HYDROGEN-LIKE ATOMS

K. Ebina, H. Kawarabayashi and M. Kaburagi
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K. Ebina: Department of Sciences for Natural Environment, Faculty of Human Development, Kobe University, Nada, Kobe 657, Japan
H. Kawarabayashi: Department of Physics, Faculty of Science, Kobe University, Nada, Kobe 657, Japan;
M. Kaburagi: Faculty of Cross Cultural Studies, Kobe University, Nada, Kobe 657, Japan

Surface Review and Letters (SRL), 1996, vol. 03, issue 01, 223-227

Abstract: We develop a simple procedure to calculate the electronic structure of a cluster of hydrogen atoms, taking into account the electron correlations analogously to the induced covalent-bond scheme. The results forH3are in fairly good agreement with the precise quantum-chemistry calculations. ForH4we calculate the ground and excited states of the electron system for various spin states and for various nuclear configurations. We discuss our results by comparing with those for a more simplified Hamiltonian, where the electronic degrees of freedom are represented by the quantum spin operators.

Date: 1996
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DOI: 10.1142/S0218625X96000449

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