Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene

Autor:	Maurizio Persico, Giovanni Granucci, Hans Lischka, Mario Barbatti
Rok vydání:	2005
Předmět:	Molecular dynamics Chemistry Excited state Ionization Physics::Atomic and Molecular Clusters Ab initio General Physics and Astronomy Multireference configuration interaction Surface hopping Conical surface Physical and Theoretical Chemistry Atomic physics Excitation
Zdroj:	Chemical Physics Letters. 401:276-281
ISSN:	0009-2614
Popis:	Semiempirical molecular dynamics with surface hopping was employed to investigate the lifetime of excited states of ethylene. Based on previous ab initio multireference configuration interaction results, a complete reparametrization of the AM1 semiempirical parameters was performed. Depending on the initial vertical excitation energy, lifetimes from 105 to 139 fs were found for the V-state decay. Comparison to the pump–probe experiments was performed in order to explain the large differences between the theoretically and experimentally obtained lifetimes. The results show that probe energies of at least 7.4 eV should be employed to ionize the system for geometries close to the conical intersections.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f046930882368921c8d245e2624efb29 https://doi.org/10.1016/j.cplett.2004.11.069 Zobrazit plný text záznamu Full Text from ScienceDirect