Monte Carlo trajectory calculations of the energy of activation for collision-induced dissociation of H/sub 2/ by Ar as a function of rotational energy

Journal Article · Mon Jun 15 04:00:00 EDT 1981 · J. Chem. Phys.; (United States)

OSTI ID:6406071

Blais, N C; Truhlar, D G

Rate constants and activation energies for selected initial rotational levels, thermally averaged over vibrational states and translational energies, are calculated for Ar+H/sub 2/..-->..Ar+H+H by the Monte Carlo quasiclassical trajectory method. The results show that activation energies for high rotational quantum numbers exceed those estimated from centrifugal barrier heights. To characterize the rotational-level model of diatomic dissociation, we tabulate rate constants, activation energies, and other properties of dissociative collisions as functions of initial rotational quantum number j for conditions of thermal vibrational and translational degrees of freedom at 4500 K. Under equilibrium conditions, dissociation from a given j level is shown to occur primarily from the topmost v state of that j level.

• Research Organization: Los Alamos National Laboratory, University of California, Los Alamos, New Mexico 87545
• OSTI ID: 6406071
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 74:12; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ACTIVATION ENERGY
ARGON
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
COLLISIONS
DISSOCIATION
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
GASES
HYDROGEN
MOLECULE COLLISIONS
MONTE CARLO METHOD
NONMETALS
RARE GASES
ROTATIONAL STATES