Photodissociation of methyl formate: Conical intersections, roaming and triple fragmentation
- Citation:
- Lin, K-C, Tsai P-Y, Chao M-H, Kasai T, Lombardi A, Palazzetti F, Aquilanti V. 2015. Photodissociation of methyl formate: Conical intersections, roaming and triple fragmentation. AIP Conference Proceedings. 1702
Abstract:
The photodissociation channels of methyl formate have been extensively investigated by two different advanced experimental techniques, ion imaging and Fourier-Transform-Infrared emission spectroscopy, combined with quantum chemical calculations and molecular dynamics simulations. Our aim is to characterize the role of alternative routes to the conventional transition-state mediated pathway: the roaming and the triple fragmentation processes. The photolysis experiments, carried out at a range of laser wavelengths in the vicinity of the triple fragmentation threshold, beside the simulation of large bunches of classical trajectories with different initial conditions, have shown that both mechanisms share a common path that involves a conical intersection during the relaxation process from the electronic excited state S1 to the ground state S0. © 2015 AIP Publishing LLC.
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