Inversion of gas-surface scattering data for potential determination using functional sensitivity analysis. I. A case study for the He-Xe/C(0001) potential

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Abstract

A general iterative inversion procedure based on functional sensitivity analysis is presented for determining the gas-surface interaction potential from low energy elastic scattering data. Formally, Tikhonov regularization, singular function analysis, and a recently developed exact transformation technique are implemented to render the inversion stable and efficient. Specifically, the simulation of helium scattering from a rigid periodic xenon monolayer on the graphite (0001) face is considered. It is found that the functional sensitivity densities of the diffraction intensities with respect to the He-Xe/C(001) potential contain profound information, thus are invaluable in guiding the inversion of scattering data to yield the potential. Although, unequivocal determination of the full three-dimensional potential from the inevitably incomplete experimental data may be difficult, we demonstrate that simulated input data consisting of a finite number of polar scan specular intensities can be used to accurately recover the underlying He-Xe/C(0001) potential. The recovered potential has been obtained without imposing any explicit functional form on the potential per se. The resulting procedure is quite promising for treating real laboratory data.

Original languageEnglish (US)
Pages (from-to)2305-2314
Number of pages10
JournalThe Journal of chemical physics
Volume94
Issue number3
DOIs
StatePublished - Jan 1 1991

All Science Journal Classification (ASJC) codes

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

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