MNDO method for calculations of magnesium clusters |
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| Authors: | A E Liashenko V V Smirnov V I Faustov |
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| Institution: | (1) Chemistry Department, M. V. Lomonosov Moscow State University, Leninsky Gory, 119899 Moscow, Russian Federation;(2) N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 117913 Moscow, Russian Federation |
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| Abstract: | A new set of parameters for the magnesium atom has been developed within the MNDO method. In contrast to previously published parameters, the new parameters correctly describe molecules with different chemical natures: magnesium halides, organomagnesium compounds and the recently found small magnesium clusters Mg
n
(n=2-8). The average errors in the calculated heats of formation and bond lengths of magnesium compounds, including clusters are: 10.7 kcal/mol and 0.167 Å, respectively.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1384–1388, August, 1994. |
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| Keywords: | quantum chemical calculations MNDO parameters magnesium clusters |
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