Numerical potential functions for diatomic molecules the f-potentials of CF+ and CCl+

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Abstract

Recently, we have reported diode laser measurements of the halocarbons CC1+ and CF+ vibrationally excited up to the v = 7 state. In this paper, we present a more detailed analysis of their potential functions as test cases for direct numerical integration of the rovibrational Schrodinger equation. The f-potential, a new parameterization more suitable for numerical fitting, is derived by mapping the potential function into an analytically simpler representation. The results are compared to the standard semiclassical approaches, which are found to have shortcomings in the precision with which they represent spectroscopic data. These problems can become severe if one desires to determine corrections to the Born-Oppenheimer approximation.

Original languageEnglish (US)
Pages (from-to)475-496
Number of pages22
JournalMolecular Physics
Volume69
Issue number3
DOIs
StatePublished - Feb 20 1990
Externally publishedYes

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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