Thermal dissociation and desorption: A Nose equation approach.

Abstract

In this theoretical study, I have applied the Nose-Hoover equations of motion with and without rotational considerations to the thermal dissociation of a diatomic molecule, H$\sb2$ in an inert gas. I calculated the pseudo-unimolecular rate constants and activation energy of thermal dissociation. My calculated values of the activation energy agree with the results of other research quite well. In addition, I have shown that the inclusion of rotation in the Nose-Hoover equations of motion does not cause the Nose-Hoover dynamics to be more ergodic, but such inclusion does promote the dissociation of diatomics. Moreover, I have demonstrated an example in which the Nose-Hoover equation of motion can be applied to the thermal desorption of H atoms from a LiF (001) surface. In this case, the surface acts as a thermal bath.