Force field of acetic acid: use of CNDO/force calculations

Annamalai, A. ; Singh, Surjit (1983) Force field of acetic acid: use of CNDO/force calculations Canadian Journal of Chemistry, 61 (2). pp. 263-266. ISSN 0008-4042

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The redundancy-free internal valence force field of monomeric acetic acid is evaluated using CNDO/force calculations and least-squares refinement. The initial force field is set up by taking the interaction and bending force constants from CNDO force field and transferring the stretching force constants from the force fields of chemically related molecules. Vibrational frequencies of monomeric CH3COOH, CH3COOD, CD3COOH, and CD3COOD are used to refine the force constants. The experimental force field thus obtained is found to be reasonable when compared to the force fields of related molecules as well as on the basis of the frequency fits and potential energy distributions.

Item Type:Article
Source:Copyright of this article belongs to NRC Research Press.
ID Code:39170
Deposited On:09 May 2011 09:00
Last Modified:17 May 2016 21:43

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