Statistical Dynamics Of Energy Transfer In Molecule

Molecular reaction dynamics is an important branch of physicalchemistry. On the base of the modern physical theory, experimentaltechnology, and the microcosmic quality of atoms and molecules, therelative motion and interaction between molecules are analyzed, the natureand law of atom-molecule physical process are known. As one of the waysto study molecular reaction dynamics, dynamical Lie Algebraic (DLA)method is introduced with establishment of matrix mechanics, and appliedto many research fields with the development of quantum mechanics ofelementary particles.A dynamical Lie algebraic (DLA) method is presented to study thestatistical dynamics of energy transfer in molecule-surface collisions.Specifically, the motion of surface atoms is considered in the present work.The expressions of the statistical average for the translational energytransfer to the surface and to the molecular rotations are derived. Thus theaverage total translational energy transfer and the average finaltranslational energy are predicted for the NO/Pt(111) scattering system andthe NO/Ag(111) scattering system. Comparing with experimental resultsfor the same system implies that the DLA method can be very useful indescribing the molecule-surface collision phenomena that involve theenergy transfer between the surface and the gas molecules.On the base of the above work, the statistical mechanics of thegas-surface inelastic scattering is investigated in this article, and takingNO/Ag(111) scattering system as an example, the observable physicalstatistical averaged value (energy transfer) of the system effected by thevariable of the system is discussed and analyzed. The calculated resultsshow that the statistical averaged of energy transfer has very strongdependence on the temperature and initial translational energy of thesystem. The research results show that the DLA method can also be validlyused to describe statistical dynamics of the gas-surface inelastic scattering.That DLA method can be validly used to deal with the NO/Pt(111)and NO/Ag(111) scattering system shows that, under the same initialconditions, the energy transfer during collision between molecule andsurface changes with the characteristic quantity of system, such astemperature and rotational quantum number, etc., and these differences arecaused by different attributes and model potentials of the researchedobjects.This article includes several contents as follows:In chapter 1, the dynamical Lie Algebraic method is introducedsimply;in chapter 2, the application of the DLA method to the energytransfer between the gas molecules and surface is introduced;in chapter 3,the analytical results of NO/Pt(111) scattering and experiment dates arecompared and discussed;in chapter 4, NO/Ag(111) scattering isinvestigated by the DLA method and the research result is discussed;andthe last in chapter 5, a summary is given.