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MODERN VALENCE-BOND DESCRIPTION OF THE GROUND-STATE OF LI-2(-)

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JournalJOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
DatePublished - 7 Nov 1995
Issue number21
Volume91
Number of pages4
Pages (from-to)3751-3754
Original languageEnglish

Abstract

Ab initio calculations based on spin-coupled (SC) theory are used to investigate the electronic structure of the attractive X(2) Sigma(u)(+) ground state of the Li-2(-) anion, which is stable with respect to detachment of an electron. The single-configuration SC wavefunction dominates a subsequent multi-configuration calculation. The resulting potential-energy curve resembles closely those obtained from elaborate configuration interaction calculations. The SC wavefunction provides a simple, but accurate, description of the correlated electronic motion in this molecule. Topological analysis of the total electron density reveals a non-nuclear attractor at the midpoint.

    Research areas

  • NONNUCLEAR ATTRACTORS, ELECTRONIC-STRUCTURE, ANION, LI2

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