A probe of dynamical models using functional sensitivity densities with application to He++Ne(2 p6)→He++Ne(2 p53 s) and Li+I→Li++I-

D. A. Padmavathi, Manoj K. Mishra, Herschel Albert Rabitz

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Abstract

The functional sensitivity densities δ ln σ12(E)/δ ln Vii(R) for He++Ne(2 p6)→He++Ne(2 p53 s) reveal that the collisional excitation cross section σ12(E) is insensitive to the additional diabatic curve V33 included in some models. The negligible sensitivity of σ12(E) to V33 offers a quantitative validation of the more popular two state model for collisional excitation of Ne by He+. The sensitivity profiles for the collisional ionization Li+I→Li++I- modeled by crossing diabatic curves V11 (covalent) and V22 (ionic) shows that the ionization cross section does not depend on inner crossings even when these stem from large distortions in the underlying potential energy curves. The lack of sensitivity to inner crossings establishes the predominant role of the outermost crossing in triggering nonadiabatic transitions.

Original languageEnglish (US)
Pages (from-to)323-329
Number of pages7
JournalTheoretica Chimica Acta
Volume90
Issue number5-6
DOIs
StatePublished - Mar 1 1995

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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