The infrared spectrum of difluorovinylidene, F sub 2 C=C:

Journal Article · Sun Jul 01 00:00:00 EDT 1990 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.459460· OSTI ID:6752196

Gallo, M M; Schaefer, III, H F ^[1]

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1. Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602 (USA)

Single and double excitation coupled cluster theory was applied in conjunction with a double zeta plus polarization basis set to the prediction of the infrared spectrum of difluorovinylidene, a target molecule of considerable current experimental interest. The C--F asymmetric stretch estimated at 1260 cm{sup {minus}1} has a very strong IR intensity, about 300 km/mole. Parallel studies of difluoroacetylene are reported.

• DOE Contract Number: FG09-87ER13811
• OSTI ID: 6752196
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 93:1; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL REACTIONS
ENERGY LEVELS
EXCITED STATES
INFRARED SPECTRA
ISOMERIZATION
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANIC FLUORINE COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
RADICALS
SPECTRA
VIBRATIONAL STATES
VINYLIDENE RADICALS