Electronic structure of Li 1,2,3 +,0,– and nature of the bonding in Li 2,3 +,0,–

Dunning, Jr, Thom H.; Xu, Lu T.

doi:10.1002/jcc.27246

Title: Electronic structure of Li _1,2,3 ^+,0,– and nature of the bonding in Li _2,3 ^+,0,–

Journal Article · 15 November 2023 · Journal of Computational Chemistry

DOI: https://doi.org/10.1002/jcc.27246 · OSTI ID:2208867

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Department of Chemistry University of Washington Seattle Washington USA

Abstract The current study of the small lithium molecules Li ₂ ^+,0,− and Li ₃ ^+,0,− focuses on the nature of the bonding in these molecules as well as their structures and energetics (bond energies, ionization energies, and electron affinities). Valence CASSCF (2s,2p) calculations incorporate nondynamical electron correlation in the calculations, while the corresponding multireference configuration interaction and coupled cluster calculations incorporate dynamical electron correlation. Treatment of nondynamical correlation is critical for properly describing the Li _2,3 ^+,0,− molecules as well as the Li ⁻ anion with dynamical correlation, in general, only fine‐tuning the predictions. All lithium molecules and ions are bound, with the Li ₃ ⁺ and Li ₂ ⁺ ions being the most strongly bound, followed by Li ₃ ⁻ , Li ₂ , Li ₂ ⁻ and Li ₃ . The minimum energy structures of Li ₃ ^+,0,− are, respectively, an equilateral triangle, an isosceles triangle, and a linear structure. The results of SCGVB calculations are analyzed to obtain insights into the nature of the bonding in these molecules. An important finding of this work is that interstitial orbitals, a concept first put forward by McAdon and Goddard in 1985, play an essential role in the bonding of all lithium molecules considered here except for Li ₂ . The interstitial orbitals found in the Li ₃ ^+,0 molecules likely give rise to the non‐nuclear attractors/maxima observed in these molecules.

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Sponsoring Organization:: USDOE

OSTI ID:: 2208867

Journal Information:: Journal of Computational Chemistry, Journal Name: Journal of Computational Chemistry Vol. 45 Journal Issue: 7; ISSN 0192-8651

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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