Photodissociation of methyl formate: Conical intersections, roaming and triple fragmentation

Journal Article · Thu Dec 31 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938833· OSTI ID:22499143

Lin, King-Chuen; Tsai, Po-Yu ^[1]; Chao, Meng-Hsuan ^[1]; Kasai, Toshio ^[1]; Lombardi, Andrea ^[2]; Palazzetti, Federico ^[3]; Aquilanti, Vincenzo ^[2]

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1. Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China)
2. Dipartimento di Chimica, Università di Perugia, 06123 Perugia (Italy)
3. Scuola Normale Superiore, 56126 Pisa (Italy)

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 S{sub 1} to the ground state S{sub 0}.

• OSTI ID: 22499143
• Journal Information: AIP Conference Proceedings, Vol. 1702, Issue 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPUTERIZED SIMULATION
DISSOCIATION
EMISSION SPECTROSCOPY
EXCITED STATES
FORMATES
FOURIER TRANSFORM SPECTROMETERS
FRAGMENTATION
GROUND STATES
IMAGES
IONS
LASER RADIATION
MOLECULAR DYNAMICS METHOD
PHOTOLYSIS
WAVELENGTHS