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Theoretical thermochemistry of some LiXHn and BeXHn compounds

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Summary

In this theoretical work, we consider the geometrical, electronic and energetic properties of some lithium and beryllium derivatives. The standard heats of formation of these compounds have been calculated at the MP4=SDTQ/6-31+G(2df, p)//MP2=FULL/6-31G(d, p) level. The values obtained at this level of the theory are also compared with the heats of formation deduced from a composite procedure in which it is assumed that some corrections can be treated separately and combined in an additive manner. We find that the values determined with the complete 6-31+G(2df, p) basis set are the more accurate.

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  1. Laboratoire de Chimie Quantique, Université Catholique de Louvain, Bâtiment Lavoisier, Place Louis Pasteur, 1, Bte 35, B-1348, Louvain-la-Neuve, Belgium

    Michel Sana & Georges Leroy

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  1. Michel Sana
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  2. Georges Leroy
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Sana, M., Leroy, G. Theoretical thermochemistry of some LiXHn and BeXHn compounds. Theoret. Chim. Acta 77, 383–394 (1990). https://doi.org/10.1007/BF01374529

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  • DOI: https://doi.org/10.1007/BF01374529

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