Jump to main content
Jump to site search

Issue 36, 2007
Previous Article Next Article

Spectroscopic properties of trichlorofluoromethane CCl3F calculated by density functional theory

Author affiliations

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.

Graphical abstract: Spectroscopic properties of trichlorofluoromethane CCl3F calculated by density functional theory

Back to tab navigation

Publication details

The article was received on 02 Apr 2007, accepted on 01 Jun 2007 and first published on 23 Jul 2007


Article type: Paper
DOI: 10.1039/B704995A
Phys. Chem. Chem. Phys., 2007,9, 5027-5035

  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements