Theoretical study of ClH<inf>2</inf>^- electron detachment spectroscopy revisited

Abstract

Electron detachment spectroscopy of ClH2- and ClD2- is revisited in this paper. Franck-Condon transition from the ground vibrational level of the electronic ground state of the anion to the coupled electronic manifold of the neutral species is investigated by a time-dependent wave packet (WP) approach. Rich vibronic structures due to Cl.H2 continuum states at higher energies appeared in the photodetachment band in our previous study [Chem. Phys. Lett. 394 (2004) 207] are eliminated on improving the representation of the anionic wavefunction and the WP propagation algorithm. The theoretical findings are compared with the available experimental and theoretical results. © 2013 Elsevier B.V. All rights reserved.