Quantum-chemical investigation of ionic association of lithium salts LiXF6 (X = As, P) / Popov SE,Nikiforov AE,Bushkova OV,Zhukovskii VM // RUSSIAN JOURNAL OF ELECTROCHEMISTRY. - 2005. - V. 41, l. 5. - P. 476-484.

ISSN/EISSN:

1023-1935 / нет данных

Type:

Article; Proceedings Paper

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 keywords:

solid polymer electrolyte; ion structure; ion transport GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; ATOMS; SOLVATION; DYNAMICS; LIASF6

DOI:

10.1007/s11175-005-0093-0

Web of Science ID:

ISI:000229725000006

Соавторы в МНС:

Другие поля

Поле	Значение
Month	MAY
Note	7th Meeting on Fundamental Problems of Solid-State Ionics, Russian Acad Sci, Inst Problems Chem Phys, Moscow, RUSSIA, JUN 16-18, 2004
Publisher	MAIK NAUKA/INTERPERIODICA
Address	C/O KLUWER ACADEMIC-PLENUM PUBLISHERS, 233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
Keywords-Plus	GAUSSIAN-BASIS SETS; MOLECULAR CALCULATIONS; ATOMS; SOLVATION; DYNAMICS; LIASF6
Research-Areas	Electrochemistry
Web-of-Science-Categories	Electrochemistry
Author-Email	bushkova@ihte.uran.ru
ResearcherID-Numbers	Nikiforov, Anatoliy/L-4436-2016
Number-of-Cited-References	19
Usage-Count-Last-180-days	2
Usage-Count-Since-2013	3
Journal-ISO	Russ. J. Electrochem.
Doc-Delivery-Number	934RD