Quantum dynamics study of the dissociative photodetachment of HOCO-.
Six-dimensional wave packet calculations are carried out to study the behavior of HOCO subsequent to the photodetachment of an electron from the negative anion, HOCO-. It is possible to form stable and/or long-lived HOCO complexes, as well as the dissociative products OH+CO and H+CO2. A variety of observables are determined: the electron kinetic energy (eKE) distributions associated with the OH+CO and H+CO2 channels, the correlated eKE and product translational energy distribution for the OH+CO channel, and product branching ratios. Most of our results are in good accord with the experimental results of Clements, Continetti, and Francisco [J. Chem. Phys. 117, 6478 (2002)], except that the calculated eKE distribution for the H+CO2 channel is noticeably colder than experiment. Reasons for this discrepancy are suggested.
Zhang
Shesheng
S
Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA.
Medvedev
Dmitry M
DM
Goldfield
Evelyn M
EM
Gray
Stephen K
SK