Simulation of infrared spectra of formamide by the extended molecular mechanics method

Ganeshsrinivas, E and Sathyanarayana, DN and Machida, K and Miwa, Y (1997) Simulation of infrared spectra of formamide by the extended molecular mechanics method. In: Journal of Molecular Structure, 403 (1-2). pp. 153-162.

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Abstract

Infrared absorption spectrum of formamide for the matrix isolated species has been simulated using the extended molecular mechanics method employing a force field which includes equilibrium bond charges and charge fluxes as coulomb potential parameters. The features of the simulated spectra are generally in good agreement with the observed spectra. The vibrational frequencies of several deuterated isotopomers of formamide have been calculated in satisfactory agreement with the experimental frequencies. The thermodynamic quantities, dipole moment and its orientation and equilibrium structure of formamide have also been successfully computed.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure
Publisher:	Elsevier
Additional Information:	Copyright of this article belongs to Elsevier.
Keywords:	Force field calculation;Molecular mechanics;Formamide
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	22 Mar 2007
Last Modified:	19 Sep 2010 04:35
URI:	http://eprints.iisc.ac.in/id/eprint/9844

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