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

skip RSC | ChemSpider | Feedback

Home > Journals > Physical Chemistry Chem... > Spectroscopic propertie...

Authors & Referees | Librarians

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

Physical Chemistry Chemical Physics

Issue 36, 2007

Partner Societies
More about this Journal
Editorial Board
Submit an Article

Follow Journal | |

Journal Home | RSC Journals

Paper

Previous Article | Next Article

Spectroscopic properties of trichlorofluoromethane CCl₃F calculated by density functional theory

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

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

DOI: 10.1039/B704995A
Received 02 Apr 2007, Accepted 01 Jun 2007
First published on the web 23 Jul 2007

Please wait while Download options loads

Request Permissions

Abstract
Cited by
Related Content

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.

Articles By

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

Terms & Conditions|Privacy |Accessibility|ACAP Enabled

Physical Chemistry Chemical Physics

Spectroscopic properties of trichlorofluoromethane CCl₃F calculated by density functional theory

Log in (Free Access)

Log in (Subscriber Access)

Articles By