Ground state of he2 by the spin-optimized method

D. A.N. Kunik; Uzi Kaldor

doi:10.1063/1.1677434

Ground state of he₂ by the spin-optimized method

D. A.N. Kunik, Uzi Kaldor

School of Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

The ¹∑_σ⁺ 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 language	English
Pages (from-to)	1741-1745
Number of pages	5
Journal	The Journal of Chemical Physics
Volume	56
Issue number	4
DOIs	https://doi.org/10.1063/1.1677434
State	Published - 1972

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10.1063/1.1677434

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Ground state of he₂ by the spin-optimized method

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