Spectroscopic properties of trichlorofluoromethane CCl3F calculated by density functional theory

O. Anatole von Lilienfeld; Céline Léonard; Nicholas C. Handy; Stuart Carter; Martin Willeke; Martin Quack

doi:10.1039/B704995A

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Spectroscopic properties of trichlorofluoromethane CCl₃F calculated by density functional theory†

O. Anatole von Lilienfeld,*^a Céline Léonard,*^b Nicholas C. Handy,*^c Stuart Carter,^c Martin Willeke^d and Martin Quack*^d

Author affiliations

* Corresponding authors

^a Department of Chemistry, New York University, New York, USA

^b Université de Marne la Vallée, Laboratoire de Chimie Théorique, EA 2180, 5 bd Descartes, Champs-sur-Marne-77454, Marne la Vallée cedex, 2-France
E-mail: celine.leonard@univ-mlv.fr
Fax: +33 1 60 95 73 20
Tel: +33 1 60 95 73 18

^c Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK

^d Laboratorium für Physikalische Chemie, ETH Zürich (Hönggerberg), Zürich, Switzerland
E-mail: Martin@Quack.CH

Abstract

Density functional theory is used to generate local potential energy surfaces in normal coordinates for several chlorine isotopomers of trichlorofluoromethane (CCl₃F, CFC11). An examination of predicted structures suggested that the PBE0 functional would be suitable. Anharmonic surfaces around the equilibrium geometries are reported, as determined by energies, gradients, and second derivatives. Vibrational levels for fundamentals, overtones and combination bands are reported, as well as harmonic frequencies, anharmonic constants, rotational constants, isotope shifts, and infrared intensities. These are compared with experimental information.

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Article information

DOI: https://doi.org/10.1039/B704995A
Article type: Paper
Submitted: 02 Apr 2007
Accepted: 01 Jun 2007
First published: 23 Jul 2007

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Phys. Chem. Chem. Phys., 2007,9, 5027-5035

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Spectroscopic properties of trichlorofluoromethane CCl₃F calculated by density functional theory

O. Anatole von Lilienfeld, C. Léonard, N. C. Handy, S. Carter, M. Willeke and M. Quack, Phys. Chem. Chem. Phys., 2007, 9, 5027 DOI: 10.1039/B704995A

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