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

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}.
Authors:
;  [1] ;  [2] ;  [1] ;  [1] ;  [3] ;  [4] ;  [5] ;  [4] ;  [6]
  1. Department of Chemistry, National Taiwan University, Taipei 106, Taiwan (China)
  2. (China)
  3. (Japan)
  4. Dipartimento di Chimica, Università di Perugia, 06123 Perugia (Italy)
  5. Scuola Normale Superiore, 56126 Pisa (Italy)
  6. (Italy)
Publication Date:
OSTI Identifier:
22499143
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
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