The Role of Intersection Space Segments in Photochemical Reactions

Journal Article · Wed Dec 26 00:00:00 EST 2007 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.2836151· OSTI ID:21043535

Castano, Obis; Sancho, Unai ^[1]; Garavelli, Marco ^[2]; Olivucci, Massimo ^[3]; Frutos, Luis Manuel ^[1]

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1. Departamento de Quimica Fisica, Universidad de Alcala, Alcala de Henares, 28871 Madrid (Spain)
2. Dipartimento di Chimica 'G. Ciamician', Universita di Bologna, Via Selmi 2, 40126 Bologna (Italy)
3. Dipartimento di Chimica Organica, Universita di Siena, Via Aldo Moro, 53100 Siena (Italy) and Chemistry Department, Bowling Green State University, Bowling Green, OH 43403 (United States)

We analyze here the role of the intersection space in the photochemistry of some organic compounds and how the topological properties of this space affect the mechanism of the photochemical reaction. This mechanism is related to the accessibility of different reaction paths in the relaxation in the ground state once the system reaches the intersection space (i.e. a conical intersection). It is proved that sometimes, even in the photochemistry of small organic molecules, the complete analysis of the intersection space is necessary for the correct computational prediction of the chemical mechanism and the formed photoproducts underlying the photoinduced reaction.

• OSTI ID: 21043535
• Journal Information: AIP Conference Proceedings, Vol. 963, Issue 2; Conference: ICCMSE 2007: International conference on computational methods in science and engineering, Corfu (Greece), 25-30 Sep 2007; Other Information: DOI: 10.1063/1.2836151; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
GROUND STATES
MOLECULES
ORGANIC COMPOUNDS
PHOTOCHEMICAL REACTIONS
PHOTOCHEMISTRY
RELAXATION
TOPOLOGY