On the affinities of ammonia and water for Li, Na and K |
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Authors: | H Berthod A Pullman |
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Institution: | Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Théorique associé au C.N.R.S. 75005 Paris, France |
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Abstract: | The affinities of ammonia for Na+ and K+, recently determined experimentally, have been computed by the ab initio SCF method using e nded polarized gaussian basis sets and shown to be satisfactory Furthermore, the corresponding values computed at the same level of accuracy for the three cations Li+, Na+, K+ and the two ligands NH3 and H2O are shown to yield the order Li+ > Na+ > K+ for each ligand and NH3 > H2O for each ion, in agreement with experiment. An analysis of the factors involved in the binding provides a consistent rationalization of these regularities and of some observed correlations. |
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