The Ar-HCl potential energy surface from a global map-facilitated inversion of state-to-state rotationally resolved differential scattering cross sections and rovibrational spectral data

J. M. Geremia, Herschel Albert Rabitz

Research output: Contribution to journalArticle

19 Scopus citations

Abstract

A new, map-facilitated nonlinear inversion algorithm was used to extract a global Ar-HCl interaction potential from the rotationally resolved differential cross sections of Lorentz et al. as well as the accumulated rovibrational spectral data. During its search, the map-facilitated inversion optimization investigated >5×106 trial surfaces. Once the map was learned over its, relatively expansive domain, many different inversions could be performed without any additional close-coupled calculations.

Original languageEnglish (US)
Pages (from-to)8899-8912
Number of pages14
JournalJournal of Chemical Physics
Volume115
Issue number19
DOIs
StatePublished - Nov 15 2001

All Science Journal Classification (ASJC) codes

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

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