Spectroscopic properties of trichlorofluoromethane CCl3F calculated by density functional theory†
Abstract
Density functional theory is used to generate local potential energy surfaces in normal coordinates for several chlorine isotopomers of
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* 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
Density functional theory is used to generate local potential energy surfaces in normal coordinates for several chlorine isotopomers of
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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