Assignment of peaks in photodetachment spectra using predicted densities of reactive states: Application to H sub 2 F sup minus and D sub 2 F sup minus

Journal Article · Thu Oct 01 00:00:00 EDT 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.463842· OSTI ID:7173039

Kress, J D ^[1]; Hayes, E F ^[2]

---

1. Theoretical Division (T-12, MS B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Department of Chemistry, The Ohio State University, Columbus, Ohio 43210 (United States)

Accurate cumulative reaction probabilities and densities of reactive states have been obtained for the reactions F+H{sub 2}{r arrow}H+HF and F+D{sub 2}{r arrow}D+DF using the hyperspherical (APH) coordinate scattering method developed by Pack and Parker. Results for scattering energies ranging from threshold to 0.7 eV above threshold have been obtained using two different potential energy surfaces that have been proposed for this system. The predicted peaks in the densities of reactive states are due to the presence of scattering resonances. The characteristic steps in the cumulative reaction probabilities are used to identify the resonance peaks due to quantized dynamical bottlenecks. The trapped-state or Feshbach-type resonances are identified by narrow oscillations in the density of reactive states. The positions of these resonance peaks in the density of reactive states are in good agreement with the peaks in the Franck--Condon factors for the photodetachment of H{sub 2}F{sup {minus}} and D{sub 2}F{sup {minus}}. Significant changes in resonance types are found for the T5a and 5SEC potential energy surfaces for H{sub 2}F. While the assignment of resonance peaks presented is in reasonable agreement with the assignments suggested by Hahn and Taylor based on their classical mechanical analysis, there are some differences that will require further study.

• OSTI ID: 7173039
• Journal Information: Journal of Chemical Physics; (United States), Vol. 97:7; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
FLUORINE
CHEMICAL REACTIONS
HYDROFLUORIC ACID
PHOTOELECTRON SPECTROSCOPY
HYDROGEN
MOLECULAR IONS
ATOM-MOLECULE COLLISIONS
COORDINATES
DEUTERIUM
DEUTERIUM COMPOUNDS
ENERGY-LEVEL DENSITY
FRANCK-CONDON PRINCIPLE
INSTABILITY
PHOTOIONIZATION
POTENTIAL ENERGY
PROBABILITY
QUANTIZATION
RESONANCE
THRESHOLD ENERGY
TRANSFER REACTIONS
ATOM COLLISIONS
CHARGED PARTICLES
COLLISIONS
DIRECT REACTIONS
ELECTRON SPECTROSCOPY
ELEMENTS
ENERGY
FLUORINE COMPOUNDS
HALOGEN COMPOUNDS
HALOGENS
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
INORGANIC ACIDS
IONIZATION
IONS
ISOTOPES
LIGHT NUCLEI
MOLECULE COLLISIONS
NONMETALS
NUCLEAR REACTIONS
NUCLEI
ODD-ODD NUCLEI
SPECTROSCOPY
STABLE ISOTOPES
664200* - Spectra of Atoms & Molecules & their Interactions with Photons- (1992-)