The anharmonic stretching-bending potential of CO2 from inversion of spectroscopic data

H. Romanowski*, R. B. Gerber, M. A. Ratner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

The full anharmonic stretching and bending potential of CO2 is determined to high accuracy from the measured vibration/rotation spectrum. The calculation consists of two stages: first, a direct explicit inversion of the data within a semiclassical self-consistent-field (SCF) treatment of vibrational dynamics and second, a refinement of this result by a first-order perturbative approach that includes corrections to the SCF approximation, but assumes that the SCF-inverted potential shows only small deviations from the true surface. The final result is tested by comparison of the energy levels calculated exactly from the determined potential against the original experimental input. Based on this criterion of accuracy in reproducing experimental frequencies, the present inverted potential appears more accurate than previous potentials obtained from empirical fitting of the data. These results indicate that the perturbatively corrected SCF inversion method is a very powerful tool for obtaining potential energy surfaces directly from experimental data, with errors not exceeding several wave numbers.

Original languageEnglish (US)
Pages (from-to)6757-6767
Number of pages11
JournalThe Journal of Chemical Physics
Volume88
Issue number11
DOIs
StatePublished - Jan 1 1988

ASJC Scopus subject areas

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

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