Rotational Spectra of the Isotopic Species of Chloroform: Experimental andAb InitioStructures
Authors: Colmont J.-M.1; Priem D.1; Dréan P.1; Demaison J.1; Boggs J.E.2
Source: Journal of Molecular Spectroscopy, Volume 191, Number 1, September 1998 , pp. 158-175(18)
Publisher: Academic Press
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Abstract:
The millimeter-wave spectra of three different samples of chloroform (CHCl3, CDCl3, and13CHCl3) have been measured between 145 and 470 GHz which corresponds toJvalues between 22 and 70. We report accurate rotational and centrifugal distortion constants for the ground vibrational states of 11 isotopic species. The experimentalro,rs,rI
,r
m, andrzstructures have been determined using the determined rotational constants. The structure has also been calculatedab initioat the SCF, MP2, RQCISD, and B3LYP levels using triple 
polarized basis sets. The experimental results are found in excellent agreement with theab initiopredictions. An approximate equilibrium structure has been obtained by combining the experimental results and theab initiocalculations:re(C–H) = 1.080 (2) Å,re(C–Cl) =1.760 (2) Å, and 
e(HCCl) = 108.23 (2)°.Copyright 1998 Academic Press.
Language: English
Document Type: Research article
DOI: 10.1006/jmsp.1998.7623
Affiliations: 1: UMR CNRS, Universitéde Lille I, Villeneuve d'Ascq Cedex, 59655, France 2: Department of Chemistry, University of Texas, Austin, Texas, 78712
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