Quasiclassical trajectory calculation of the state-specified differential cross sections and opacity functions for F+H/sub 2/. -->. HF(v')+H

Journal Article · Sat May 01 04:00:00 EDT 1982 · J. Chem. Phys.; (United States)

OSTI ID:5424437

Blais, N C; Truhlar, D G

We report well-converged quasiclassical trajectory calculations of the state-specified differential cross sections dsigma/d..cap omega..(v') and opacity functions P(b, v') for F+H/sub 2/ ..-->.. FH(v')+H, where the final vibrational quantum numbers v' are assigned by the histogram method and P(b, v') is the probability of reaction into a specified v' level at initial impact parameter b. The differential cross sections are calculated by the Legendre moment method using stratified sampling. At a relative translational energy of 0.233 eV, all dsigma/d..cap omega..(v') are backwards peaked, and P(b,v' = 2) and P(b,v' = 3) both peak at b = 0. This provides confirmatory evidence that the sideways scattering and high-b maximum in P(b, v') that have been observed in previous calculations by Redmon and Wyatt and by Jellinek, Baer, and Kouri are indeed quantal effects.

• Research Organization: Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 5424437
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 76:9; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
CROSS SECTIONS
DIFFERENTIAL CROSS SECTIONS
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FLUORINE
HALOGENS
HYDROGEN
MOLECULE COLLISIONS
NONMETALS
OPACITY
OPTICAL PROPERTIES
PHYSICAL PROPERTIES
QUANTUM NUMBERS
RESONANCE
VIBRATIONAL STATES