Photodissociation of triatomic molecules: Application of the R-matrix propagation methods to the calculation of bound-free Franck--Condon factors

Journal Article · Fri Oct 31 23:00:00 EST 1980 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.440716· OSTI ID:6815562

Kulander, K C; Light, J C

We present a method for calculating Franck--Condon factors for the photodissociation of triatomic molecules. We use the R-matrix propagation techniques developed by Light and Walker for reactive scattering processes. The method is used to study the collinear dissociation of a model CO/sub 2/ system. Franck--Condon overlaps are calculated for three different initial states and probabilities for populating particular vibrational levels of the CO fragments are obtained. We present results for a range of photon energies. We find that the partial cross sections exhibit a series of resonant or Fano line shapes. The structure in the cross sections depends sensitively on the initial vibrational state, but the peak values are not significantly effected.

• Research Organization: Theoretical Atomic and Molecular Physics Group, Lawrence Livermore Laboratory, University of California, Livermore, California 94550
• OSTI ID: 6815562
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 73:9; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CARBON COMPOUNDS
CARBON DIOXIDE
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
DECOMPOSITION
DISSOCIATION
ENERGY-LEVEL TRANSITIONS
FRANCK-CONDON PRINCIPLE
MATRICES
OSCILLATOR STRENGTHS
OXIDES
OXYGEN COMPOUNDS
PHOTOCHEMICAL REACTIONS
PHOTOLYSIS
S MATRIX