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Ab initio study of the vibrational assignment and force field of $thiosemicarbazide-d_0$ and ${-d}_5$

Vijay, Amrendra and Sathyanarayana, DN (1992) Ab initio study of the vibrational assignment and force field of $thiosemicarbazide-d_0$ and ${-d}_5$. In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 48 (11-12). pp. 1601-1609.

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Abstract

The complete harmonic force field and optimized geometry of thiosemicarbazide have been calculated at the ab initio Hartree-Fock level using the 3-21G basis set. On the basis of this, the frequencies of $thiosemicarbazide-d_0$ and ${-d}_5$ and their $^{15}N$ isotopic molecules have been calculated. The calculated frequencies and their band assignments are utilized to critically examine our previous experimental assignments which were based on normal coordinate calculations. The theoretical IR and Raman intensities, together with qualitative experimental band intensities, are also presented.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science B.V.
Keywords: harmonic force field;optimized geometry;thiosemicarbazide
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 27 Dec 2007
Last Modified: 19 Sep 2010 04:42
URI: http://eprints.iisc.ernet.in/id/eprint/12812

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