Studies in Molecular Structure. VIII. He2++ in the Single- and Many-Configuration LCAO MO SCF Approximation

Single- and many-configuration wave functions and their corresponding molecular energies are reported for the diatomic molecular ion He2++ in the LCAO MO SCF approximation for a wide range of internuclear distances. A potential curve displaying a minimum at 0.71 Å and a maximum at about 1.11 Å is ob...

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Published in:The Journal of chemical physics 1962-09, Vol.37 (5), p.1112-1119
Main Authors: Fraga, Serafin, Ransil, Bernard J.
Format: Article
Language:English
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Summary:Single- and many-configuration wave functions and their corresponding molecular energies are reported for the diatomic molecular ion He2++ in the LCAO MO SCF approximation for a wide range of internuclear distances. A potential curve displaying a minimum at 0.71 Å and a maximum at about 1.11 Å is obtained with ωe=3295 cm—1 and De=1.21 eV. Comparison with potential curves and correlation energies computed by the more accurate methods of Kolos, Roothaan, Weiss, Yoshimine, and McLean are made. The results are discussed with reference to stability and occurrence of the ion. Correlation energy is computed as a function of internuclear distance and compared with the isoelectronic analog H2.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1733222