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Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory

von Lilienfeld, O. Anatole and Léonard, Céline and Handy, Nicholas C. and Carter, Stuart and Willeke, Martin and Quack, Martin. (2007) Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory. Physical Chemistry Chemical Physics, 9 (36). pp. 5027-5035.

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Official URL: http://edoc.unibas.ch/43368/

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Abstract

Density functional theory is used to generate local potential energy surfaces in normal coordinates for several chlorine isotopomers of trichlorofluoromethane (CCl(3)F, 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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Royal Society of Chemistry
ISSN:1463-9076
e-ISSN:1463-9084
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:12 Apr 2017 13:32
Deposited On:20 Jun 2016 11:07

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