A theoretical study of the vibrational spectra, geometry and force field of thiourea

Vijay, Amrendra and Sathyanarayana, DN (1993) A theoretical study of the vibrational spectra, geometry and force field of thiourea. In: Spectrochimica Acta Part A: Molecular Spectroscopy, 49 (11). pp. 1565-1574.

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Abstract

A theoretical force field for the molecular vibrations of thiourea has been determined from ab initio calculations at the Hartree-Fock level using the 3-21G* basis set. The reliability of the force field is analyzed by calculating the vibrational frequencies for the deuterated and $^{15}N$ isotopomers. Frequencies calculated from the force field are utilized to critically examine the experimental assignments for thiourea and deuterated thiourea. Theoretical geometry, the calculated IR and Raman band intensifies are analyzed.

Item Type:	Journal Article
Publication:	Spectrochimica Acta Part A: Molecular Spectroscopy
Publisher:	Elsevier
Additional Information:	Copyright of this article belongs to Elsevier.
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	27 Jun 2006
Last Modified:	19 Sep 2010 04:29
URI:	http://eprints.iisc.ac.in/id/eprint/7727

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