THE ENERGETICS OF FRAGMENTATION OF THE NAPHTHALENE CATION

Authors
GRANUCCI G ELLINGER Y BOISSEL P
Citation
G. Granucci et al., THE ENERGETICS OF FRAGMENTATION OF THE NAPHTHALENE CATION, Chemical physics, 191(1-3), 1995, pp. 165-175
Citations number
37
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics → ACNP
ISSN journal
03010104
Volume
191
Issue
1-3
Year of publication
1995
Pages
165 - 175
Database
ISI
SICI code
0301-0104(1995)191:1-3<165:TEOFOT>2.0.ZU;2-W
Abstract
The energetics of acetylene loss from the naphthalene cation and the r elative stabilities of the three most probable cationic fragments have been investigated using the CIPSI method and CASSCF plus CI treatment s. Theoretical results, which are in agreement with experimental data when available, point to the benzocyclobutadiene cation as a possible product of polycyclic aromatic hydrocarbon (PAH) fragmentation in the interstellar medium.