{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/prediction-of-photodynamics-of-200-nm-excited","title":"Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning","arxiv_id":"2402.10710","date":"2024-02-16","proceeding":null,"authors":["Diptarka Hait","Dean Lahana","O. Jonathan Fajen","Amiel S. P. Paz","Pablo A. Unzueta","Bhaskar Rana","Lixin Lu","Yuanheng Wang","Todd J. Martinez"],"abstract":"Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we predict the results of an upcoming ultrafast diffraction experiment on the photodynamics of cyclobutanone after excitation to the lowest lying Rydberg state (S$_2$). A picosecond of nonadiabatic dynamics is described with ab initio multiple spawning. We use both time dependent density functional theory and equation-of-motion coupled cluster for the underlying electronic structure theory. We find that the lifetime of the S$_2$ state is more than a picosecond (with both TDDFT and EOM-CCSD). The predicted UED spectrum exhibits numerous structural features, but weak time dependence over the course of the simulations.","url_abs":"https://arxiv.org/abs/2402.10710v1","url_pdf":"https://arxiv.org/pdf/2402.10710v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"prediction-of-photodynamics-of-200-nm-excited","repo_url":"https://zenodo.org/record/11159627","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}