Ground state of he2 by the spin-optimized method

D. A.N. Kunik, Uzi Kaldor

Research output: Contribution to journalArticlepeer-review


The 1σ+ ground state of He 2 is investigated using the spin-optimized self-consistent-field (SOSCF) method. Molecular orbitals need not have g or u character. Over 40% of the correlation energy is included in the SOSCF function without giving up the concept of one orbital per electron, and a simple spin-coupling scheme, very close to maximal pairing, is obtained. Imposing symmetry restrictions on the orbitals leads to significantly higher energy and a more complicated coupling scheme. The dependence of orbitals on the internuclear distance is described.

Original languageEnglish
Pages (from-to)1741-1745
Number of pages5
JournalThe Journal of Chemical Physics
Issue number4
StatePublished - 1972


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