Ab initio potential energy surface for IHI-b. Simulation of IHI- photodetachment spectra

George C Schatz*, Scott Florance, Timothy J. Lee, Charles W. Bauschlicher

*Corresponding author for this work

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

Ab initio calculations are used to develop a potential energy surface for the IHI- molecule. Wavefunctions for some of the lowest vibrational states associated with this surface are then used to calculate transition state photodetachment spectra. The resulting spectra show small but important changes relative to those obtained previously with a harmonic force field. The spectra associated with IHI- vibrationally excited states are significantly different from the ground state, revealing more details of the IHI transition state structure.

Original languageEnglish (US)
Pages (from-to)495-500
Number of pages6
JournalChemical Physics Letters
Volume202
Issue number6
DOIs
StatePublished - Feb 5 1993

ASJC Scopus subject areas

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

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