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)

Buy & download fulltext article:

Price: $52.63 plus tax (Refund Policy)

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 experimentalr_o,r_s,r_I,r_m, andr_zstructures have been determined using the determined rotational constants. The structure has also been calculatedab initioat the SCF, MP2, RQCISD, and B3LYP levels using triple zgr 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:r_e(C–H) = 1.080 (2) Å,r_e(C–Cl) =1.760 (2) Å, and ang _e(HCCl) = 108.23 (2)°.Copyright 1998 Academic Press.

Language: English

Document Type: Research article

DOI: http://dx.doi.org/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

Publication date: 1998-09-01