摘要

A general sum rule for infrared intensities provides a definition of effective partial charges which can be experimentally obtained using isotopic substitutions and is valid in both gas and condensed phases. Of particular interest is the case of molecular liquids. We have, therefore, determined the hydrogen partial charges in liquid methanol and liquid water from the available literature. The resulting charges are 0.63 e and 0.14 e for hydrogen atoms bounded to the methanol oxygen and carbon atoms, respectively, and 0.55 e for hydrogen atoms in liquid water. The effective partial charges in liquid water were also computed from density functional based ab initio molecular dynamics simulations and found in good agreement with experiment.

  • 出版日期2014-5-19

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