화학공학소재연구정보센터
Chemical Physics Letters, Vol.574, 24-31, 2013
Theoretical study of ClH2- electron detachment spectroscopy revisited
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 center dot center dot center dot 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. (C) 2013 Elsevier B.V. All rights reserved.