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Accurate force constants of trans-1,3-butadiene: a direct approach

Vijay, A and Sathyanarayana, DN (1994) Accurate force constants of trans-1,3-butadiene: a direct approach. In: Third World Congress of Theoretical Organic Chemists, 18-24 July 1993, Toyohashi, Japan, pp. 87-96.

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Official URL: http://dx.doi.org/10.1016/S0022-2860(10)80017-1

Abstract

Force constants of trans-1,3-butadiene have been obtained at the HF/DZP level and using the recently proposed RECOVES procedure. The RECOVES-HF/DZP force constant set, by definition, reproduces exactly the experimental frequencies for the parent molecule, and the vibrational frequencies predicted for different deuterated isotopomers are highly satisfactory. It has been found that the RECOVES procedure, in contrast to other scaling methods, appropriately compensates for the absence of electron correlation in the ab initio calculation. Presently derived force constants are discussed and compared with those of earlier investigators

Item Type: Conference Paper
Additional Information: Copyright of this article belongs to Elsevier Science.
Keywords: ab initio calculations;HF calculations;isotope effects; molecular force constants;molecular vibration calculations; organic compounds
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 09 Oct 2007
Last Modified: 11 Jan 2012 09:39
URI: http://eprints.iisc.ernet.in/id/eprint/11033

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