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A global picture of the S1/S0 conical intersection seam of benzene

✍ Scribed by Quansong Li; David Mendive-Tapia; Martin J. Paterson; Annapaola Migani; Michael J. Bearpark; Michael A. Robb; Lluís Blancafort

Book ID
108089239
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
962 KB
Volume
377
Category
Article
ISSN
0301-0104

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✍ Barry R. Smith; Michael J. Bearpark; Michael A. Robb; Fernando Bernardi; Massimo 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 409 KB

Excited state dynamics calculations (using semiclassical surface-hopping trajectories first described by Tully and Preston) have been carried out in order to explain the low quantum yield for the photochemical production of benzvalene from benzene. Trajectories are propagated using a series of local