Monte Carlo evaluation of thermal desorption rates

Journal Article · Fri May 01 00:00:00 EDT 1981 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.441705· OSTI ID:6543117

Adams, J E; Doll, J D

The recently reported method for computing thermal desorption rates via a Monte Carlo evaluation of the appropriate transition state theory expression (J. E. Adams and J. D. Doll, J. Chem. Phys. 74, 1467 (1980)) is extended, by the use of importance sampling, so as to generate the complete temperature dependence in a single calculation. We also describe a straightforward means of calculating the activation energy for the desorption process within the same Monte Carlo framework. The result obtained in this way represents, for the case of a simple desorptive event, an upper bound to the true value.

• Research Organization: University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6543117
• Journal Information: J. Chem. Phys.; (United States), Vol. 74:9
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DESORPTION
ACTIVATION ENERGY
KINETICS
MONTE CARLO METHOD
TEMPERATURE DEPENDENCE
ENERGY
400200* - Inorganic
Organic
& Physical Chemistry