Stretching vibrations and structure of (HF)
n
(n=4–8) clusters |
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| Authors: | G V Yukhnevich E G Tarakanova A V Nemukhin |
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| Institution: | (1) N. S. Kurnakov Institute of General Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 117071 Moscow, Russian Federation;(2) Department of Chemistry, M. V. Lomonosov Moscow State University, Vorob'yovi gory, 119899 Moscow, Russian Federation |
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| Abstract: | IR spectra of 24 structural isomers of (HF)
n
(n=4–8) clusters were calculated in the framework of semiempirical theory of polyatomic molecule vibrations. Based on the results
obtained and available experimental data it is proposed that (HF)
n
associates comprising 3–5-membered cycles with attached monomeric HF units are present in molecular beams and gas phase.Ab initio calculations performed by the SCF method show the existence of local minima corresponding to such structures on the potential
energy surface of (HF)
n
clusters (n=4–6).
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 435–443, March, 1997. |
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| Keywords: | (HF) n clusters hydrogen bond cooperativity vibrational spectrum structural isomers potential energy surface |
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