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Structure and stability of Li2F

Sengupta, Debasis and Chandra, AK (1999) Structure and stability of Li2F. In: Journal of Molecular Structure (Theochem), 492 (1-3). pp. 29-33.

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Official URL: http://dx.doi.org/10.1016/S0166-1280(99)00005-6


The equilibrium geometries and fundamental vibration frequencies of the Li2F system were calculated by ab initio methods at the MP2 = full/6-311(+ +)G** and CCSD(T) levels. Two isomers were observed and are best described as salts of the Li-2(+) cation with F-. A linear isomer with an arrangement of atoms such as Li-Li-F and a bent C-2v structure are predicted. The stability of these structures are discussed in terms of charge resonance between Li and Li+. (C) 1999 Elsevier Science B.V. All rights reserved.

Item Type: Journal Article
Publication: Journal of Molecular Structure (Theochem)
Publisher: Elsevier Science
Additional Information: Copyright of this article belongs to Elsevier Science.
Keywords: Linear structure;Bent structure;Charge resonance
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 30 Jun 2011 07:24
Last Modified: 30 Jun 2011 07:24
URI: http://eprints.iisc.ac.in/id/eprint/38801

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