Mapping the photochemistry of cyclopentadiene: from theory to ultrafast X-ray scattering

Journal article

different regions of the same conical intersection seam. On the ground state, we observe slow conversion from BP to CP which is modelled by RRKM theory with a transition state determined using PBE0/def2-TZVP. The CP products are furthermore associated with ground state hydrogen shifts and some H-atom dissociation. Finally, the prospects for detailed experimental mapping using novel ultrafast X-ray scattering experiments are discussed and observables for such experiments are predicted. In particular, we assess the possibility of retrieving electronic states and their populations alongside the structural dynamics.

Authors: Bertram, L; Weber, PM; Kirrander, A

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: Royal Society of Chemistry
• Journal: Faraday Discussions
• Volume: 244
• Pages: 269-293
• Publication date: 2023-08-11
• DOI: 10.1039/d2fd00176d
• EISSN: 1364-5498
• ISSN: 1359-6640
• Language: English
• Keywords: Semiclassical physics; Atomic physics; Quantum mechanics; Chemical physics; Ground state; Excited state; Surface hopping; Dissociation (chemistry); Observable; Physical chemistry; Scattering; Electronic structure; Conical intersection; Physics; Cyclopentadiene; Computational chemistry; Quantum; Chemistry