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Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. I. Electronic structures and properties of MCl4 and MOCl2 (M = Ti, Zr, Hf, and Rf)
Title Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. I. Electronic structures and properties of MCl4 and MOCl2 (M = Ti, Zr, Hf, and Rf) Par.title Teoretické predpovede vlastností a prchavosti chloridov a oxychloridov z prvkov 4.skupiny I. Elektrónové štruktúry a vlastnosti MCl4 a MOCl4 (M = Ti, Zr, Hf, and Rf) Author info V. Pershina, A. Borschevsky, M. Iliaš Author Pershina Valeria (30%)
Co-authors Borschevsky Anastasia (30%)
Iliaš Miroslav 1975- (40%) UMBFP08 - Katedra chémie
Source document The Journal of Chemical Physics. Vol. 141, no. 6 (2014), pp. 064314-064314 [1-8]. - New York : American Institute of Physics, 2014 Keywords relativistické výpočty metóda funkcionálu hustoty correlated relativistic calculations density functional method Language English Country United States of America systematics 52 Annotation Relativistic, infinite order exact two-component, density functional theory electronic structure calculations were performed for MCl4 and MOCl2 of group-4 elements Ti, Zr, Hf, and element 104, Rf, with the aim to predict their behaviour in gas-phase chromatography experiments. RfCl4 and RfOCl2 were shown to be less stable than their lighter homologs in the group, tetrachlorides and oxychlorides of Zr and Hf, respectively. The oxychlorides turned out to be stable as a bent structure, though the stabilization energy with respect to the flat one (C 2v) is very small. The trend in the formation of the tetrachlorides from the oxychlorides in group 4 is shown to be Zr < Hf < Rf, while the one in the formation of the oxychlorides from the chlorides is opposite. All the calculated properties are used to estimate adsorption energy of these species on various surfaces in order to interpret results of gas-phase chromatography experiments, as is shown in Paper II Public work category ADC No. of Archival Copy 30580 Repercussion category RUSAKOVA, Irina L. - RUSAKOV, Yurii Yu - KRIVDIN, Leonid B. Theoretical grounds of relativistic methods for calculation of spin spin coupling constants in nuclear magnetic resonance spectra. In Russian chemical reviews. ISSN 0036-021X, 2016, vol. 85, no. 4, pp. 356-426.
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