Coupled cluster and second-order Moeller-Plesset perturbation studies of the mechanism of the gas-phase atom--radical reaction of atomic hydrogen with CF{sub 2} radical

Journal Article · Thu Feb 24 00:00:00 EST 2000 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp992319f· OSTI ID:20017295

Francisco, J S

The mechanism for the reaction of CF{sub 2} radicals with H atoms has been examined using coupled cluster theory. There are two competing pathways for the formation of the products CF + HF. The first pathway involves direct abstraction of fluorine from CF{sub 2} by H atoms, the barrier for which is 46.5 kcal mol{sup {minus}1}. the second pathway involves the addition of H atoms to CF{sub 2} to form CF{sub 2}H, followed by a three-center elimination of HF. The overall barrier for these two steps is 10.0 kcal mol{sup {minus}1}.

• Research Organization: Purdue Univ., West Lafayette, IN (US)
• OSTI ID: 20017295
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 104, Issue 7; Other Information: PBD: 24 Feb 2000; ISSN 1089-5639
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
HYDROGEN
PERTURBATION THEORY
ATOMS
RADICALS
ORGANIC FLUORINE COMPOUNDS
ATMOSPHERIC CHEMISTRY