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Ab initio calculations on the hydration of monatomic cations. (LCAO MO studies on molecular structure VII)

โœ Scribed by P. Schuster; H.-W. Preuss

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
320 KB
Volume
11
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Ab initio LCGO calculations on [Li...OHz ]+ and [Be...OHa ] *+ are presented. 'Ike hydration energies for the fist water molecule arecalculated to 43.6 resp. 141 kcal/mole. At the energy minima the foiIawing metal oxygen distances were obtaiqed: RciO = 1.83 i$ and RB.& = 1.56 A. In both cases the most stable arrangement is found to. be planar (CZV symmetry). Several semi-empirical calculations on the hydration of monatomic cations were performed in the past [2,33 Concerning the geometries of the complexes with one water molecule different methods gave contradictory results, e.g.

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