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

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

Research output: Contribution to journalArticle

10 Citations (Scopus)

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
Pages (from-to)495-500
Number of pages6
JournalChemical Physics Letters
Volume202
Issue number6
DOIs
Publication statusPublished - Feb 5 1993

Fingerprint

Potential energy surfaces
photodetachment
Wave functions
Excited states
Ground state
potential energy
Molecules
simulation
vibrational states
field theory (physics)
harmonics
ground state
excitation
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Ab initio potential energy surface for IHI-b. Simulation of IHI- photodetachment spectra. / Schatz, George C; Florance, Scott; Lee, Timothy J.; Bauschlicher, Charles W.

In: Chemical Physics Letters, Vol. 202, No. 6, 05.02.1993, p. 495-500.

Research output: Contribution to journalArticle

Schatz, George C ; Florance, Scott ; Lee, Timothy J. ; Bauschlicher, Charles W. / Ab initio potential energy surface for IHI-b. Simulation of IHI- photodetachment spectra. In: Chemical Physics Letters. 1993 ; Vol. 202, No. 6. pp. 495-500.
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