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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 2, Number 1
BKCSDE 2(1)
January 20, 1981 

 
Title
A New Empirical Potential Function and Its Application to Hydrogen Bonding
Author
Young Kee Kang, Mu Shik Jhon
Keywords
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.
Page
8 - 12
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