A three-dimensional L sup 2 simulation of the photodetachment spectra of CIHCI sup minus and IHI sup minus

Journal Article · Sun Oct 15 04:00:00 EDT 1989 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.456751· OSTI ID:5487553

Gazdy, B; Bowman, J M ^[1]

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1. Department of Chemistry, Emory University, Atlanta, Georgia 30322 (US)

We report three-dimensional {ital L}{sup 2} basis-set calculations of eigenvalues and eigenfunctions of CIHCI and IHI for zero total angular momentum. Comparisons are made to previous calculations of resonance energies and the bound state in IHI. These eigenfunctions are used in simulations of the photodetachment spectra of ClHCl{sup {minus}}{r arrow}CIHCI+{ital e}{sup {minus}} and IHI{sup {minus}}{r arrow}IHI+{ital e}{sup {minus}}. The spectra are convoluted with Gaussian weight functions as was done in very recent simulations of Schatz, based on coupled-channel scattering calculations, and in the experiments of Neumark and co-workers.

• OSTI ID: 5487553
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 91:8; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400500* -- Photochemistry
ADDUCTS
ANIONS
BEAMS
CHARGED PARTICLES
CHEMICAL REACTIONS
CHLORINE COMPLEXES
COMPLEXES
DECOMPOSITION
DISSOCIATION
EIGENFUNCTIONS
EIGENVALUES
ELECTRON DETACHMENT
FUNCTIONS
HALOGEN COMPOUNDS
HYDRIODIC ACID
HYDROCHLORIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
IODINE COMPLEXES
IODINE COMPOUNDS
ION BEAMS
IONS
MOLECULAR IONS
PHOTOCHEMICAL REACTIONS
PHOTOLYSIS
SIMULATION