Ab initio molecular orbital calculations on ion pair-water complexes of metal halides and oxides |
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Authors: | P Mohandas Surjit Singh and J Chandrasekhar |
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Institution: | (1) Department of Chemistry, Indian Institute of Technology, 600 036 Madras, India;(2) Department of Organic Chemistry, Indian Institute of Science, 560 012 Bangalore, India |
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Abstract: | Ab initio MO calculations are performed on a series of ion-molecular and ion pair-molecular complexes of H2O + MX (MX = LiF, LiCl, NaCl, BeO and MgO) systems. BSSE-corrected stabilization energies, optimized geometrical parameters,
internal force constants and harmonic vibrational frequencies have been evaluated for all the structures of interest. The
trends observed in the geometrical parameters and other properties calculated for the mono-hydrated contact ion pair complexes
parallel those computed for the complexes of the individual ions. The bifurcated structures are found to be saddle points
with an imaginary frequency corresponding to the rocking mode of water molecules. The solventshared ion pair complexes have
high interaction energies. Trends in the internal force constant and harmonic frequency values are discussed in terms of ion-molecular
and ion-pair molecular interactions. |
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Keywords: | Ab initio MO calculations hydrogen bonding force constants water metalhalides and oxides |
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