Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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A New Empirical Potential Function and Its Application to Hydrogen Bonding

  • Kang, Young-Kee (Department of Chemistry, Korea Advanced Institute of Science) ;
  • Jhon, Mu-Shik (Department of Chemistry, Korea Advanced Institute of Science)
  • Published : 1981.03.30
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Abstract

A new potential function based on spectroscopic results for diatomic molecules is presented and applied to the hydrogen bonding systems. The potential energy of interaction is supposed to have electrostatic, polarization, dispersion, repulsion and effective charge-transfer contributions. Estimates of the effective charge-transfer quantity have been made based on the average charge of the proton donor and the acceptor atoms. For dimers such as water, methanol, acetic acid and formic acid, the vibrational stretching frequencies and dimerization energies are calculated and dicussed in connection with Badger-Bauer rule.

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