Microscopic Initiation in a Solid by Vibrational Excitation,

摘要

In this report a simple microscopic model of a chemical reaction in a solid caused by vibrational excitation is formulated. The rationale for studying such a model is that many characteristics of the Montroll-Shuler gas phase model of a unimolecular chemical reaction are analogous to this molecular crystal model. The average time for a chemical reaction to occur is evaluated for many parameters of the reactant molecule and for different heat bath temperatures when its vibrational levels are described by a harmonic oscillator model. Some problems,which occur when the vibrational levels are described by an anharmonic oscillator model,are discussed. Other improvements of the model as well as the probable benefits to understanding initiation are pointed out. (Modified author abstract)