Construction of classical functional sensitivity maps for rotationally inelastic collisions of H2 with HD

Johnny Chang, Nancy J. Brown, Herschel Rabitz

Research output: Contribution to journalArticle

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Abstract

Classical functional sensitivity analysis has been used to probe the detailed physics of how the dynamics in coplanar rotationally inelastic collisions of H2 and HD draws on the underlying potential energy surface. A new expression for the full sensitivity map is derived, and maps are calculated as a function of angle for the three observables of interest at two values of the initial relative kinetic energy. These full sensitivity maps were compared with full sensitivity maps generated from a truncated Fourier sum. This comparison showed that a Fourier sum of radial sensitivity coefficients (δO/δυm1,m2) through m1,m2 = ±6 was sufficient to generate full sensitivity maps. The effect of varying the initial relative kinetic energy was found to have a profound effect on both the radial sensitivity coefficients and the full sensitivity maps and indicates that a localized perturbation of the potential will affect observables differently at different values of the initial relative kinetic energy.

Original languageEnglish (US)
Pages (from-to)6890-6903
Number of pages14
JournalJournal of physical chemistry
Volume96
Issue number17
DOIs
StatePublished - Jan 1 1992

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physical and Theoretical Chemistry

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