Electron Scattering Cross Sections for Anthracene and Pyrene.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
03 Sep 2020
03 Sep 2020
Historique:
pubmed:
14
8
2020
medline:
14
8
2020
entrez:
14
8
2020
Statut:
ppublish
Résumé
UK molecular R-matrix calculations have been carried out for electron scattering from anthracene and pyrene. These molecules belong to the family of polycyclic hydrocarbons (PAHs) and are found in a nebula known as the Red Rectangle. Static exchange (SE), static exchange plus polarization (SEP), and close coupling (CC) approximations are used for scattering calculations. Different elastic and inelastic cross sections are computed in the present work in the energy range of 0.1-15 eV. Dissociative electron attachment cross sections are also calculated for both the molecules. Various shape, Feshbach/core-excited, and mixed resonances are detected for these molecules below 10 eV. All of the resonances detected in the present study are in agreement with the existing experimental and theoretical results. Due to the complexity of the present targets, electron collision cross sections are essentially unknown and hence most of the results are presented for the first time.
Identifiants
pubmed: 32786972
doi: 10.1021/acs.jpca.0c05589
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM