Fragmentation dynamics of excited ionized polycyclic aromatic hydrocarbons

28th International Conference on Photonic, Electronic and Atomic Collisions

Paris, C.^1 ; Silva, H.^1 ; Díaz-Tendero, S.^1 ; Rapacioli, M.^2 ; Spiegelman, F.^2 ; Martín, F.^1,3 ; Alcamí, M.^1

Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, Madrid

28049, Spain^1

Lab. de Chimie et Physique Quantiques, IRSAMC, CNRS/Université de Toulouse-UPS, Toulouse

31062, France^2

Instituto Madrileño de Estudios Avanzados en Nanociencias (IMDEA-Nanociencia), Cantoblanco, Madrid

28049, Spain^3

关键词: Adiabatic ionization potential;    Charge-up;    Coronene;    Dissociation energies;    Fragmentation dynamics;    Polycyclic aromatic hydrocarbon (PAH);    Positively charged;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/488/10/102027/pdf
DOI  :  10.1088/1742-6596/488/10/102027

来源: IOP

【 摘 要 】

We have theoretically evaluated the fragmentation of excited and ionized polycyclic aromatic hydrocarbons (PAH) and clusters of PAHs. In particular the stability of neutral and positively charged coronene has been studied as a prototype of PAH. We present in this communication vertical and adiabatic ionization potentials with charge up to 6 and dissociation energies and fragmentation paths of several channels: H/H, H2, H+/H and H+/H+loss. We present as well results corresponding to the fragmentation dynamics of singly-ionized clusters of pyrene.