Ab Initio Methods and the Study of Molecular Hydration
In the heady days when “polywater” was believed by many to exist and even to represent a threat to life, theoretical chemists were quick to risk their reputations and lend credence to the myth purely on the grounds of calculations. Since the bursting of the polywater bubble the work of quantum chemists on water and on solvation has been more realistic. Nonetheless it is still true to say that the achievements of ab initio quantum mechanical calculations in this area have been only moderately successful.
KeywordsQuantum Mechanical Calculation Solvent Water Molecular Orbital Calculation Bind Water Molecule Water Dimer
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