Ab initio quantum chemical calculations of geometryand vibrational frequencies of chlorine heptoxide

Parthiban, S and Raghunandan, BN and Sumathi, R (1995) Ab initio quantum chemical calculations of geometryand vibrational frequencies of chlorine heptoxide. In: Spectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy, 51 (14). pp. 2453-2458.

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Abstract

Ab initio force fields for the vibrations of Cl2O7 in its ground electronic state have been determined at the Hartree-Fock level using the 6-31G* basis set. The calculated geometries of Cl2O7 at HF/6-31G* and MP2/6-31G* have been compared with the corresponding X-ray crystallographic structure. The calculated vibrational frequencies of Cl2O7 are discussed in comparison to those determined from experiment and to the corresponding quantities for some similar molecules of the type ClO3-O-X (X is F, Cl, Br, H).

Item Type:	Journal Article
Publication:	Spectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy
Publisher:	Elsavier
Additional Information:	Copyright of this article belongs to Elsevier
Keywords:	Spectroscopy
Department/Centre:	Division of Mechanical Sciences > Aerospace Engineering(Formerly Aeronautical Engineering) Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	11 Feb 2009 06:32
Last Modified:	19 Sep 2010 05:25
URI:	http://eprints.iisc.ac.in/id/eprint/18914

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