Study of the structure of molecular complexes. II. Energy surfaces for a water molecule in the field of a sodium or potassium cation

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Abstract
The previously reported study of the energy surface of a water molecule in the field of an Li+ ion is extended to the surfaces of water in the field of an Na+ or K+ ion. The computations are done in the Hartree‐Fock approximation using a large basis set of Gaussian functions. Calculated binding energies and cation‐H2O bond distances in the most stable configuration are 35.2, 25.2, 17.5 kcal/mole and 3.58, 4.25, 5.08 a.u. for Li+, Na+, and K+, respectively. A detailed analysis and comparison of the potential energy surfaces are reported by considering a number of cross sections through the surfaces and by decomposing the total energy of the complex into the sum of the energy of H2O in the field of the cation, the energy of the cation in the field of H2O, and the cation‐H2O interaction energy.