In this paper, the photodetachment spectrum of ClHCl- 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry