A discrete-continuum hybrid model for vibrational energy transfer at the gas-solid interface. II. The quantal evolution of coupled localized-collective motions

Eduardo Vilallonga, Herschel Albert Rabitz

Research output: Contribution to journalArticle

Abstract

We analyze a new approach to the vibration of inhomogeneous surfaces whereby surface defects and their surroundings are properly treated as discrete atoms while the remainder of the solid is represented by an elastic continuum of equivalent mass density and elasticity with quantized vibrational waves. Such a hybrid treatment is aimed at describing defect-local motion while fully coupled to collective vibrational waves in a quantum-mechanical fashion appropriate to inelastic gas-surface scattering. We assess how the hybrid model reproduces the response of the surface by following the quantum-statistical moments of vibrational displacements as the collision progresses. The results suggest that the discrete-continuum approach can provide a powerful tool for describing collisional excitation of defect-laden surfaces within a fully quantal treatment of surface motion.

Original languageEnglish (US)
Pages (from-to)8506-8513
Number of pages8
JournalThe Journal of chemical physics
Volume100
Issue number11
DOIs
StatePublished - Jan 1 1994

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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