Accession Number:

AD0745073

Title:

Monte Carlo Trajectory Calculations of the Three-Body Recombination and Dissociation of Diatomic Molecules

Descriptive Note:

Corporate Author:

MASSACHUSETTS INST OF TECH CAMBRIDGE FLUID MECHANICS LAB

Personal Author(s):

• Shui, Ven H.

Report Date:

1972-02-01

Pagination or Media Count:

54.0

Abstract:

The modified phase-space theory of reaction rates has been applied to the problem of the three-body recombination and dissociation of diatomic molecules. The results illustrate the important influence of the weak attractive minimum in the third-body interaction potential and the effect of barrier penetration for recombination at low temperatures. The system N2 Ar was used as a typical illustrative example, and good agreement was obtained between the theoretical predictions and the experimental measurements of the reaction rate coefficients over the temperature range 200-12000K. The recrossing factor and the nonequilibrium factor were obtained from Monte Carlo trajectory calculations for states near the dissociation limit. A simple, separable function for the equilibrium transition rate was obtained. Distributions of the trajectories with respect to energies and impact parameters are presented.

Descriptors:

• *DISSOCIATION
• *RECOMBINATION REACTIONS
• ARGON
• CHEMICAL EQUILIBRIUM
• DIATOMIC MOLECULES
• MONTE CARLO METHOD
• N BODY PROBLEM
• NITROGEN
• REACTION KINETICS

Subject Categories:

• Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE