Angular momentum dependent barriers: Possible key to understanding angular distributions for the reactions of fluorine with H/sub 2/, D/sub 2/, and HD

Journal Article · Tue Nov 01 04:00:00 EST 1988 · J. Chem. Phys.; (United States)

OSTI ID:6930577

Hayes, E F; Walker, R B

The bending corrected rotating linear model is used to study the angular distributions for the reactions F+H/sub 2/, F+HD, and F+D/sub 2/. The calculations are performed using two new surfaces (No. T5 and T5A) that were recently reported by Steckler et al. (Ref. 3). Analysis of the factors determining the shapes of these angular distributions indicates that the angular momentum dependence of the vibrationally adiabatic barriers in the entrance and exit channels plays a central role in determining the characteristics of the vibrational state-selected, reactive product angular distributions. While the distributions predicted for the reactions F+H/sub 2/(v = 0)..-->..H+HF(v' = 3), F+D/sub 2/(v = 0)..-->..H = DF(v' = 4), and F+DH(v = 0)..-->..H+DF(v' = 4) are in good agreement with the high resolution molecular beam studies of these same reactions, the angular distributions predicted for the reaction F+HD(v = 0)..-->..D+HF(v' = 3) do now show the forward scattering of products derived from high resolution molecular beam studies. This discrepancy appears to be due to a shortcoming in the T5 and T5a surfaces (i.e., the angular momentum dependent, vibrationally adiabatic barriers in the exit channel are too high in energy to permit forward ''resonant'' scattering at the low scattering energies corresponding to the experimental studies).

• Research Organization: Department of Chemistry, Rice University, Houston, Texas 77251
• OSTI ID: 6930577
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 89:9; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ANGULAR DISTRIBUTION
ANGULAR MOMENTUM
BEAMS
CHEMICAL REACTIONS
DEUTERIDES
DEUTERIUM
DEUTERIUM COMPOUNDS
DISTRIBUTION
ELEMENTS
FLUORINE
HALOGENS
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN DEUTERIDE
HYDROGEN ISOTOPES
ISOTOPES
LIGHT NUCLEI
MOLECULAR BEAMS
NONMETALS
NUCLEI
ODD-ODD NUCLEI
RESOLUTION
STABLE ISOTOPES