Theoretical Studies of Time-Resolved Photoelectron Spectra of IBr^-

Details Theoretical Studies of Time-Resolved Photoelectron Spectra of IBr^- Theoretical Studies of Time-Resolved Photoelectron Spectra of IBr^-

Jun 2009

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confemi13h&link_type=abstract

"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec

Physics

Electronic

Scientific paper

In the present study, we examine the time-resolved photoelectron spectra of IBr^-. In the photodetachment studies performed by Sanov and co-workers and Lineberger and co-workers, the anionic species, prepared in its electronic ground state (^2Σ_{1/2}^+), is excited to either its \Atilde' (^2Π_{3/2}) or \Btilde (^2Σ_{1/2}^+) excited state, before electron photodetachment and dissociation on the \Ctilde (^1Π_1) or higher-lying excited states of the neutral species, respectively. In this work, we use the electronic structure program Columbus to calculate the six lowest electronic states of IBr^- and the ten lowest Σ states of IBr at the MR-SO-CISD/aug-cc-pVDZ level of theory/basis, using relativistic core potentials for I and Br. Experimentally determined electronic states of IBr are also used. Vibrational eigenstates for these electronic states are calculated in a discrete variable representation, and propagation of the thermally populated \Xtilde-state vibrational wave functions on either the \Atilde' or \Btilde electronic states of the anion is performed using a Lanczos scheme. We then take time-dependent overlaps between these propagated states and the vibrational eigenstates of the neutral surface. Results for IBr^- show good agreement with the experimental time-resolved spectra. Extensions to IBr^-(CO_2)_n (n < 2) will also be discussed.
R. Mabbs, K. Pichugin, and A. Sanov, J. Chem. Phys., 2005 122, 174305
Leonid Sheps, Elisa M. Miller, and W. C. Lineberger (private communication)
E. Wrede, S. Laubach, S. Schulenburg, A. Brown, E. R. Wouters, A. J. Orr-Ewing, and M. N. R. Ashfold, J. Chem. Phys., 2001, 114(6), 2629.
D. T. Colbert and W. H. Miller, J. Chem. Phys., 1992, 96(3), 1982

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