Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 12, Issue 42, Pages 14203-14216Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c0cp00303d
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Funding
- Deutsche Forschungsgemeinschaft [GO-1059]
- Hungarian Academy of Sciences [436 UNG 113/188/0-1]
- European COST Action [CM0702]
- National Science Foundation [0555214]
- Stony Brook University
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The ultrafast photodissociation dynamics of CH2BrI+ into CH2Br+ + I is studied using high level ab initio electronic structure calculations in conjunction with integration of the time-dependent Schrodinger equation and compared with measured pump-probe signals. These pump-probe measurements provide evidence for momentum-dependent dissociation, which is interpreted using two theoretical models. The first is based on DFT and TD-DFT calculations neglecting spin-orbit coupling, while the other, more rigorous model employs a larger number of coupled multi-configurational potentials obtained by means of CASSCF calculations. The latter model highlights the role of spin-orbit coupling between ionic electronic states as well as the effect of strong fields in the quantum dynamics including Stark-shifts and multi-photon excitation.
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