Computational Study of Chemical Reaction Dynamics at the Gas-Solid Interface.

摘要

By means of computer simulations, the necessary conditions for obtaining vibrational population inversions by means of reactions catalyzed by solid surfaces has been determined. A model potential describing in a realistic way the interactions of gases with solid surfaces was developed, including the possibility of energy transfer between the gas and the solid. Classical trajectory studies were carried out for both adsorption and desorption. A list of conditions has been produced detailing the conditions under which useful vibrational population inversions may be expected in the molecules produced from such heterogeneous catalysis. (Author)