Three dimensional reactive scattering study of the photodetachment spectrum of ClHCl/sup -/

Journal Article · Sat Apr 01 04:00:00 EST 1989 · J. Chem. Phys.; (United States)

OSTI ID:6357441

Schatz, G C

In this paper, the photodetachment spectrum of ClHCl/sup -/ is simulated theoretically by calculating the Franck--Condon overlap between the negative ion ground state vibration/rotation wave function, and a ClHCl scattering wave function that is determined accurately using a three dimensional hyperspherical reactive scattering method. The resulting spectrum shows a broad low energy peak that is due to direct scattering, and a narrow higher energy peak that is mainly due to a resonance associated with the transition state region of the Cl + HCl reaction. These two peaks are in good agreement in position and relative intensity with a spectrum recently measured by Neumark and co-workers.

• Research Organization: Theoretical Chemistry Group, Argonne National Laboratory, Argonne, Illinois 60439
• OSTI ID: 6357441
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ADDUCTS
ANIONS
CHARGED PARTICLES
CHEMICAL REACTION KINETICS
CHLORINE
CHLORINE COMPLEXES
COMPLEXES
ELECTRON DETACHMENT
ELEMENTS
ENERGY LEVELS
EXCITED STATES
FUNCTIONS
HALOGENS
HYDROCHLORIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
IONIZATION
IONS
KINETICS
NONMETALS
PHOTOIONIZATION
REACTION INTERMEDIATES
REACTION KINETICS
ROTATIONAL STATES
SCATTERING
VIBRATIONAL STATES
WAVE FUNCTIONS