Ab initio studies of F−(H2O)n and Cl−(H2O)n clusters for n = 1, 2 |
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Authors: | A M Sapse Duli C Jain |
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Abstract: | Ab initio Hartree–Fock calculations are performed on hydrates of the F? and Cl? ions using 6-31G, 6-31G**, and 6-21G basis sets. Geometries and binding energies are obtained. An estimate of the correlation energy is provided by an MP2/6-31G (Møller-Plesset second-order perturbation) calculation. Comparisons are made between the Cl?(SO2) and the Cl?(H2O) complexes. |
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