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Quantum-Chemical Investigation of Ionic Association of Lithium Salts LiXF6 (X = As, P). / Popov, S. E.; Nikiforov, A. E.; Bushkova, O. V. et al.
In: Russian Journal of Electrochemistry, Vol. 41, No. 5, 01.05.2005, p. 476-484.

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

Harvard

Popov, SE, Nikiforov, AE, Bushkova, OV & Zhukovskii, VM 2005, 'Quantum-Chemical Investigation of Ionic Association of Lithium Salts LiXF6 (X = As, P)', Russian Journal of Electrochemistry, vol. 41, no. 5, pp. 476-484. https://doi.org/10.1007/s11175-005-0093-0

APA

Popov, S. E., Nikiforov, A. E., Bushkova, O. V., & Zhukovskii, V. M. (2005). Quantum-Chemical Investigation of Ionic Association of Lithium Salts LiXF6 (X = As, P). Russian Journal of Electrochemistry, 41(5), 476-484. https://doi.org/10.1007/s11175-005-0093-0

Vancouver

Popov SE, Nikiforov AE, Bushkova OV, Zhukovskii VM. Quantum-Chemical Investigation of Ionic Association of Lithium Salts LiXF6 (X = As, P). Russian Journal of Electrochemistry. 2005 May 1;41(5):476-484. doi: 10.1007/s11175-005-0093-0

Author

Popov, S. E. ; Nikiforov, A. E. ; Bushkova, O. V. et al. / Quantum-Chemical Investigation of Ionic Association of Lithium Salts LiXF6 (X = As, P). In: Russian Journal of Electrochemistry. 2005 ; Vol. 41, No. 5. pp. 476-484.

BibTeX

@article{3c74e18815624d3e81d7377b7e0774b4,
title = "Quantum-Chemical Investigation of Ionic Association of Lithium Salts LiXF6 (X = As, P)",
abstract = "The possibility of formation of various ion clusters for lithium salts LiXF6 (X = As, P) is studied. The dynamic matrix of the clusters in a gas phase is calculated by numerical and analytical differentiation of the full energy of clusters in the MO LCAO approximation by the Hartree-Fock-Roothaan (HFR) method with the aid of program package PC GAMESS. Stable ionic clusters are ion pairs Li+[XF6](-) with bi- and tridentate cation coordination relative to the octahedral anion, ion triplets [XF6]Li--(+)[XF6](-) and Li+[YF6]Li--(+) with bi- and tridentate coordination, and ion dimers {Li+[XF6](-)}(2) with bidentate coordination. Trimers {Li+[XF6](-)}(4) and tetramers {Li+[XF6](-)}(4) in the form of symmetrical ring structures with monodentate coordination are stable only for [AsF6](-). For stable ion species, densities of vibrational states and IR spectra are calculated.",
author = "Popov, {S. E.} and Nikiforov, {A. E.} and Bushkova, {O. V.} and Zhukovskii, {V. M.}",
year = "2005",
month = may,
day = "1",
doi = "10.1007/s11175-005-0093-0",
language = "English",
volume = "41",
pages = "476--484",
journal = "Russian Journal of Electrochemistry",
issn = "1023-1935",
publisher = "Pleiades Publishing",
number = "5",

}

RIS

TY - JOUR

T1 - Quantum-Chemical Investigation of Ionic Association of Lithium Salts LiXF6 (X = As, P)

AU - Popov, S. E.

AU - Nikiforov, A. E.

AU - Bushkova, O. V.

AU - Zhukovskii, V. M.

PY - 2005/5/1

Y1 - 2005/5/1

N2 - The possibility of formation of various ion clusters for lithium salts LiXF6 (X = As, P) is studied. The dynamic matrix of the clusters in a gas phase is calculated by numerical and analytical differentiation of the full energy of clusters in the MO LCAO approximation by the Hartree-Fock-Roothaan (HFR) method with the aid of program package PC GAMESS. Stable ionic clusters are ion pairs Li+[XF6](-) with bi- and tridentate cation coordination relative to the octahedral anion, ion triplets [XF6]Li--(+)[XF6](-) and Li+[YF6]Li--(+) with bi- and tridentate coordination, and ion dimers {Li+[XF6](-)}(2) with bidentate coordination. Trimers {Li+[XF6](-)}(4) and tetramers {Li+[XF6](-)}(4) in the form of symmetrical ring structures with monodentate coordination are stable only for [AsF6](-). For stable ion species, densities of vibrational states and IR spectra are calculated.

AB - The possibility of formation of various ion clusters for lithium salts LiXF6 (X = As, P) is studied. The dynamic matrix of the clusters in a gas phase is calculated by numerical and analytical differentiation of the full energy of clusters in the MO LCAO approximation by the Hartree-Fock-Roothaan (HFR) method with the aid of program package PC GAMESS. Stable ionic clusters are ion pairs Li+[XF6](-) with bi- and tridentate cation coordination relative to the octahedral anion, ion triplets [XF6]Li--(+)[XF6](-) and Li+[YF6]Li--(+) with bi- and tridentate coordination, and ion dimers {Li+[XF6](-)}(2) with bidentate coordination. Trimers {Li+[XF6](-)}(4) and tetramers {Li+[XF6](-)}(4) in the form of symmetrical ring structures with monodentate coordination are stable only for [AsF6](-). For stable ion species, densities of vibrational states and IR spectra are calculated.

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UR - http://www.scopus.com/inward/record.url?partnerID=8YFLogxK&scp=21744451156

U2 - 10.1007/s11175-005-0093-0

DO - 10.1007/s11175-005-0093-0

M3 - Article

VL - 41

SP - 476

EP - 484

JO - Russian Journal of Electrochemistry

JF - Russian Journal of Electrochemistry

SN - 1023-1935

IS - 5

ER -

ID: 41298953