Ultrafast S 1 to S 0 Internal Conversion Dynamics for Dimethylnitramine through a Conical Intersection

‘Classical wavepacket’ dynamics through

‘Classical wavepacket’ dynamics through a conical intersection. Application to the S1/S0 photochemistry of benzene

✍ 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