HYDROGEN BONDING IN THE ACETIC ACID DIMER: A SEMIEMPIRICAL APPROACH
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Date
1974
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Ohio State University
Abstract
The acetic acid dimer, ($CH_{3}COOH$)$_{2}$ is one of a series of known carboxylic acid dimers bound by a pair of $O-H \cdots O$ hydrogen bonds. The vibrations of the two bridge hydrogens are strongly coupled resulting in two mixed vibrational nodes, one Raman and one infrared active. The vibrational analysis of the acetic acid dimer is therefore more involved than that of a single X-H...Y complex (like, for example, the one outlined in the paper above). The potential energy function in this case has to be extended to include the nuclear coordinates of two hydrogen bonds plus an interaction term involving the coordinates specifically of the two bridge hydrogen atoms. Methods of generating a potential energy surface using a semiempirical approach and of solving the Schr\”{o}dinger equation for the stationary states of the hydrogen atoms will be discussed.
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This work was supported, in part, by the National Science Foundation.
Author Institution: Department of Chemistry, Bowdoin College
Author Institution: Department of Chemistry, Bowdoin College